Publications
Selected publications
- Superionic lithium transport via multiple coordination environments defined by two-anion packing (Journal article - 2024)
- Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li<sub>6+<i>X</i></sub>P<sub>1-<i>X</i></sub>Si<i><sub>X</sub></i>O<sub>5</sub>Cl (Journal article - 2022)
- Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li<sub>7</sub>Zn<sub>0.5</sub>SiS<sub>6</sub> (Journal article - 2022)
- Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch (Journal article - 2021)
- A and B site doping of a phonon-glass perovskite oxide thermoelectric (Journal article - 2018)
2025
Superstructure Formation through Coupled Anion and Cation Ordering in Cu-Substituted Lead Oxyapatites
Scheifers, J. P., Richardson, A. J. D., Lin, H., Niu, H., Daniels, L. M., Gaultois, M. W., . . . Rosseinsky, M. J. (2025). Superstructure Formation through Coupled Anion and Cation Ordering in Cu-Substituted Lead Oxyapatites. Chemistry of Materials. doi:10.1021/acs.chemmater.4c03130
Discovery of Crystalline Inorganic Solids in the Digital Age.
Antypov, D., Vasylenko, A., Collins, C. M., Daniels, L. M., Darling, G. R., Dyer, M. S., . . . Rosseinsky, M. J. (2025). Discovery of Crystalline Inorganic Solids in the Digital Age.. Accounts of chemical research. doi:10.1021/acs.accounts.4c00694
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.
Dutta, M., Canaj, A. B., Knaflič, T., Collins, C. M., Manning, T. D., Niu, H., . . . Rosseinsky, M. J. (2025). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation.. Chemical science, 16(5), 2238-2250. doi:10.1039/d4sc05128a
Digital Features of Chemical Elements Extracted from Local Geometries in Crystal Structures
Vasylenko, A., Antypov, D., Schewe, S., Daniels, L. M., Claridge, J. B., Dyer, M. S., & Rosseinsky, M. J. (2025). Digital Features of Chemical Elements Extracted from Local Geometries in Crystal Structures. Digital Discovery. doi:10.1039/d4dd00346b
2024
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I
Han, G., Daniels, L., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C., . . . Rosseinsky, M. (n.d.). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li7Si2–xGexS7I. doi:10.17638/datacat.liverpool.ac.uk/2649
Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation
Dutta, M., Canaj, A., Knaflič, T., Collins, C., Manning, T., Niu, H., . . . Rosseinsky, M. (n.d.). Multiple cation insertion into a polyaromatic hydrocarbon guided by data and computation. doi:10.17638/datacat.liverpool.ac.uk/2642
Fast Mg-ion insertion kinetics in V<sub>2</sub>Se<sub>9</sub>
Wright, M. A., Lim, J., Pacheco Muino, R. A., Krowitz, A. E., Hawkins, C. J., Bahri, M., . . . Rosseinsky, M. J. (2024). Fast Mg-ion insertion kinetics in V<sub>2</sub>Se<sub>9</sub>. Journal of Materials Chemistry A. doi:10.1039/d4ta04469j
Navigation through high-dimensional chemical space: discovery of Ba<sub>5</sub>Y<sub>13</sub>[SiO<sub>4</sub>]<sub>8</sub>O<sub>8.5</sub> and Ba<sub>3</sub>Y<sub>2</sub>[Si<sub>2</sub>O<sub>7</sub>]<sub>2</sub>.
Gulay, N. L., Zanella, M., Robertson, C. M., Ritchie, D., Sonni, M., Wright, M. A., . . . Rosseinsky, M. J. (2024). Navigation through high-dimensional chemical space: discovery of Ba<sub>5</sub>Y<sub>13</sub>[SiO<sub>4</sub>]<sub>8</sub>O<sub>8.5</sub> and Ba<sub>3</sub>Y<sub>2</sub>[Si<sub>2</sub>O<sub>7</sub>]<sub>2</sub>.. Chemical science. doi:10.1039/d4sc04440a
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2-x</sub>Ge<sub>x</sub>S<sub>7</sub>I.
Han, G., Daniels, L. M., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C. M., . . . Rosseinsky, M. J. (2024). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2-x</sub>Ge<sub>x</sub>S<sub>7</sub>I.. Angewandte Chemie (International ed. in English), 63(37), e202409372. doi:10.1002/anie.202409372
Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2–x</sub>Ge<sub>x</sub>S<sub>7</sub>I
Han, G., Daniels, L. M., Vasylenko, A., Morrison, K. A., Corti, L., Collins, C. M., . . . Rosseinsky, M. J. (2024). Enhancement of Low Temperature Superionic Conductivity by Suppression of Li Site Ordering in Li<sub>7</sub>Si<sub>2–x</sub>Ge<sub>x</sub>S<sub>7</sub>I. Angewandte Chemie, 136(37). doi:10.1002/ange.202409372
Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor L3P5O14
Duff, B. B., Corti, L., Turner, B., Han, G., Daniels, L. M., Rosseinsky, M. J., & Blanc, F. (2024). Revealing the Local Structure and Dynamics of the Solid Li Ion Conductor L3P5O14. Chemistry of Materials. doi:10.1021/acs.chemmater.4c00727
Navigation through High-dimensional Chemical Space: Discovery of Ba5Y13[SiO4]8O8.5 and Ba3Y2[Si2O7]2
Revealing the Local Structure and Dynamics of the Solid Li-Ion Conductor Li3P5O14
Duff, B. B., Corti, L., Turner, B., Han, G., Daniels, L., Rosseinsky, M., & Blanc, F. (n.d.). Revealing the Local Structure and Dynamics of the Solid Li-Ion Conductor Li3P5O14. doi:10.17638/datacat.liverpool.ac.uk/2714
Control of Polarity in Kagome-NiAs Bismuthides.
Gibson, Q. D., Wen, D., Lin, H., Zanella, M., Daniels, L. M., Robertson, C. M., . . . Rosseinsky, M. J. (2024). Control of Polarity in Kagome-NiAs Bismuthides.. Angewandte Chemie (International ed. in English), 63(23), e202403670. doi:10.1002/anie.202403670
Control of Polarity in Kagome‐NiAs Bismuthides
Gibson, Q. D., Wen, D., Lin, H., Zanella, M., Daniels, L. M., Robertson, C. M., . . . Rosseinsky, M. J. (2024). Control of Polarity in Kagome‐NiAs Bismuthides. Angewandte Chemie. doi:10.1002/ange.202403670
Accessing Multivalent Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage
Wright, M., Surta, T. W., Evans, J., Lim, J., Jo, H., Hawkins, C., . . . Rosseinsky, M. (n.d.). Accessing Multivalent Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage. doi:10.17638/datacat.liverpool.ac.uk/2568
Synthesis, Structure, and Properties of CuBiSeCl<sub>2</sub>: A Chalcohalide Material with Low Thermal Conductivity.
Hawkins, C. J., Newnham, J. A., Almoussawi, B., Gulay, N. L., Goodwin, S. L., Zanella, M., . . . Rosseinsky, M. J. (2024). Synthesis, Structure, and Properties of CuBiSeCl<sub>2</sub>: A Chalcohalide Material with Low Thermal Conductivity.. Chemistry of materials : a publication of the American Chemical Society, 36(9), 4530-4541. doi:10.1021/acs.chemmater.4c00188
Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (2024). Accessing Mg‐Ion Storage in V2PS10 via Combined Cationic‐Anionic Redox with Selective Bond Cleavage. Angewandte Chemie. doi:10.1002/ange.202400837
Synthesis, Structure & Properties of CuBiSeCl2: a New Chalcohalide Photovoltaic Material with Low Thermal Conductivity
Hawkins, C., Newnham, J. A., Almoussawi, B., Hulai, N., Zanella, M., Manning, T., . . . Rosseinsky, M. (n.d.). Synthesis, Structure & Properties of CuBiSeCl2: a New Chalcohalide Photovoltaic Material with Low Thermal Conductivity. doi:10.17638/datacat.liverpool.ac.uk/2550
Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.
Wright, M. A., Surta, T. W., Evans, J. A., Lim, J., Jo, H., Hawkins, C. J., . . . Rosseinsky, M. J. (2024). Accessing Mg-Ion Storage in V2PS10 via Combined Cationic-Anionic Redox with Selective Bond Cleavage.. Angewandte Chemie (International ed. in English), e202400837. doi:10.1002/anie.202400837
Superionic lithium transport via multiple coordination environments defined by two-anion packing
Han, G., Vasylenko, A., Daniels, L. M., Collins, C. M., Corti, L., Chen, R., . . . Rosseinsky, M. J. (2024). Superionic lithium transport via multiple coordination environments defined by two-anion packing. Science, 383(6684), 739-745. doi:10.1126/science.adh5115
Separation of K+ and Bi3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary
Surta, T. W., Keeney, L., Manjón-Sanz, A. M., Crawford, C., Morscher, A., Daniels, L. M., . . . Rosseinsky, M. J. (2024). Separation of K+ and Bi3+ displacements in a Pb-free, monoclinic piezoelectric at the morphotropic phase boundary. Acta Materialia, 265, 119594. doi:10.1016/j.actamat.2023.119594
A high throughput synthetic workflow for solid state synthesis of oxides
Hampson, C. J., Smith, M. P., Arciero, L. L., Collins, C. M., Daniels, L. M., Manning, T. D., . . . Rosseinsky, M. J. (2024). A high throughput synthetic workflow for solid state synthesis of oxides. Chemical Science. doi:10.1039/d3sc05688k
A High Throughput Synthetic Workflow For Solid State Reactions To Oxides
Hampson, C., Smith, M. P., Arciero, L. L., Collins, C., Daniels, L., Manning, T., . . . Rosseinsky, M. (n.d.). A High Throughput Synthetic Workflow For Solid State Reactions To Oxides. doi:10.17638/datacat.liverpool.ac.uk/2478
Synthesis, Structure &amp; Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity
Superionic lithium transport via multiple coordination environments defined by two anion packing
Han, G., Vasylenko, A., Daniels, L., Collins, C., Corti, L., Chen, R., . . . Rosseinsky, M. (n.d.). Superionic lithium transport via multiple coordination environments defined by two anion packing. doi:10.17638/datacat.liverpool.ac.uk/1989
ASSESSING DATA-DRIVEN PREDICTIONS OF BAND GAP AND ELECTRICAL CONDUCTIVITY FOR TRANSPARENT CONDUCTING MATERIALS
Ottomano, F., Goulermas, J. Y., Gusev, V. V., Savani, R., Gaultois, M. W., Manning, T. D., . . . Rosseinsky, M. J. (2025). ASSESSING DATA-DRIVEN PREDICTIONS OF BAND GAP AND ELECTRICAL CONDUCTIVITY FOR TRANSPARENT CONDUCTING MATERIALS. Digital Discovery. doi:10.1039/d5dd00010f
2023
Synthesis, Structure &amp; Properties of CuBiSeCl2: A Chalcohalide Material with Low Thermal Conductivity
A High Throughput Synthetic Workflow For Solid State Reactions
Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study
Dang, Y., Shoko, E., Han, G., Duff, B., Dyer, M., Daniels, L., . . . Rosseinsky, M. (n.d.). Polymorph of LiAlP2O7: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study. doi:10.17638/datacat.liverpool.ac.uk/1153
Electrodeposition of manganese dioxide coatings onto graphene foam substrates for electrochemical capacitors
Braga, F., Casano, G., Daniels, L. M., Caffio, M., & Hardwick, L. J. (2023). Electrodeposition of manganese dioxide coatings onto graphene foam substrates for electrochemical capacitors. ELECTROCHIMICA ACTA, 455. doi:10.1016/j.electacta.2023.142433
Low thermal conductivity in Bi<sub>8</sub>CsO<sub>8</sub>SeX<sub>7</sub> (X = Cl, Br) by combining different structural motifs
Newnham, J. A., Gibson, Q. D., Surta, T. W., Morscher, A., Manning, T. D., Daniels, L. M., . . . Rosseinsky, M. J. (2023). Low thermal conductivity in Bi<sub>8</sub>CsO<sub>8</sub>SeX<sub>7</sub> (X = Cl, Br) by combining different structural motifs. JOURNAL OF MATERIALS CHEMISTRY A, 11(29), 15739-15748. doi:10.1039/d3ta01630g
Fluorine-Rich Oxyfluoride Spinel-Like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability
Cai, H., Chen, R., Bahri, M., Hawkins, C., Sonni, M., Daniels, L., . . . Rosseinsky, M. (n.d.). Fluorine-Rich Oxyfluoride Spinel-Like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability. doi:10.17638/datacat.liverpool.ac.uk/1759
Accessing polyanionic redox in high voltage Li-rich thiophosphates
Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure
Perez, A., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L., Hardwick, L., . . . Rosseinsky, M. (n.d.). Ordered oxygen vacancies in the lithium-rich oxide Li4CuSbO5.5, a triclinic structure type derived from the cubic rocksalt structure. doi:10.17638/datacat.liverpool.ac.uk/1540
Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1–xSixO5Cl
Morscher, A., Duff, B., Han, G., Daniels, L., Dang, Y., Zanella, M., . . . Rosseinsky, M. (n.d.). Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1–xSixO5Cl. doi:10.17638/datacat.liverpool.ac.uk/1741
Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2
Gibson, Q. (n.d.). Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2. doi:10.17638/datacat.liverpool.ac.uk/1663
Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics
Gibson, Q. (n.d.). Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics. doi:10.17638/datacat.liverpool.ac.uk/1734
Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid- State Nuclear Magnetic Resonance Spectroscopy
Duff, B. B., Elliott, S. J., Gamon, J., Daniels, L. M., Rosseinsky, M. J., & Blanc, F. (2023). Toward Understanding of the Li-Ion Migration Pathways in the Lithium Aluminum Sulfides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid- State Nuclear Magnetic Resonance Spectroscopy. CHEMISTRY OF MATERIALS, 35(1), 27-40. doi:10.1021/acs.chemmater.2c02101
Fluorine-Rich Oxyfluoride Spinel-like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability
Cai, H., Chen, R., Bahri, M., Hawkins, C. J., Sonni, M., Daniels, L. M., . . . Rosseinsky, M. J. (2023). Fluorine-Rich Oxyfluoride Spinel-like Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability. ACS MATERIALS LETTERS. doi:10.1021/acsmaterialslett.2c00973
2022
Towards Understanding of the Li Ion Migration Pathways in the Lithium Aluminium Sulphides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid-State Nuclear Magnetic Resonance Spectroscopy
Duff, B. B., Elliott, S. J., Gamon, J., Daniels, L. M., Rosseinsky, M. J., & Blanc, F. (n.d.). Towards Understanding of the Li Ion Migration Pathways in the Lithium Aluminium Sulphides Li3AlS3 and Li4.3AlS3.3Cl0.7 via 6,7Li Solid-State Nuclear Magnetic Resonance Spectroscopy. doi:10.17638/datacat.liverpool.ac.uk/1977
A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning
Hargreaves, C. J. J., Gaultois, M. W. W., Daniels, L. M. M., Watts, E. J. J., Kurlin, V. A. A., Moran, M., . . . Dyer, M. S. S. (2023). A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-022-00951-z
Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li<sub>6+<i>X</i></sub>P<sub>1-<i>X</i></sub>Si<i><sub>X</sub></i>O<sub>5</sub>Cl
Morscher, A., Duff, B. B., Han, G., Daniels, L. M., Dang, Y., Zanella, M., . . . Rosseinsky, M. J. (2022). Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li<sub>6+<i>X</i></sub>P<sub>1-<i>X</i></sub>Si<i><sub>X</sub></i>O<sub>5</sub>Cl. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 144(48), 22178-22192. doi:10.1021/jacs.2c09863
Single crystal growth and properties of the polar ferromagnet Mn 1.05 Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics
Gibson, Q. D., Robertson, C. M., Dyer, M. S., Zanella, M., Surta, T. W., Daniels, L. M., . . . Rosseinsky, M. J. (2022). Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics. Physical Review Materials, 6(11). doi:10.1103/physrevmaterials.6.114405
Fluorine-Rich Oxyfluoride Spinel Li1.25Ni0.625Mn1.125O3F Utilizing Redox-Active Ni and Mn for High Capacity and Improved Cyclability
Band Structure Engineering of Bi<sub>4</sub>O<sub>4</sub>SeCl<sub>2</sub> for Thermoelectric Applications
Newnham, J. A., Zhao, T., Gibson, Q. D., Manning, T. D., Zanella, M., Mariani, E., . . . Rosseinsky, M. J. (2022). Band Structure Engineering of Bi<sub>4</sub>O<sub>4</sub>SeCl<sub>2</sub> for Thermoelectric Applications. ACS ORGANIC & INORGANIC AU, 2(5), 405-414. doi:10.1021/acsorginorgau.2c00018
Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>
Gibson, Q. D., Newnham, J. A., Dyer, M. S., Robertson, C. M., Zanella, M., Surta, T. W., . . . Rosseinsky, M. J. (2022). Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi<sub>4</sub>O<sub>4</sub>SeBr<sub>2</sub> and Bi<sub>6</sub>O<sub>6</sub>Se<sub>2</sub>Cl<sub>2</sub>. JOURNAL OF SOLID STATE CHEMISTRY, 312. doi:10.1016/j.jssc.2022.123246
Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications
Newnham, J. A. (n.d.). Band Structure Engineering of Bi4O4SeCl2 for Thermoelectric Applications. doi:10.17638/datacat.liverpool.ac.uk/1669
Cation Disorder and Large Tetragonal Supercell Ordering in the Li-rich Argyrodite Li7Zn0.5SiS6
Leube, B., Collins, C., Daniels, L., Duff, B., Dang, Y., Chen, R., . . . Rosseinsky, M. (n.d.). Cation Disorder and Large Tetragonal Supercell Ordering in the Li-rich Argyrodite Li7Zn0.5SiS6. doi:10.17638/datacat.liverpool.ac.uk/1603
Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li<sub>7</sub>Zn<sub>0.5</sub>SiS<sub>6</sub>
Leube, B. T., Collins, C. M., Daniels, L. M., Duff, B. B., Dang, Y., Chen, R., . . . Rosseinsky, M. J. (2022). Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li<sub>7</sub>Zn<sub>0.5</sub>SiS<sub>6</sub>. CHEMISTRY OF MATERIALS, 34(9), 4073-4087. doi:10.1021/acs.chemmater.2c00320
Enhanced Long-Term Cathode Stability by Tuning Interfacial Nanocomposite for Intermediate Temperature Solid Oxide Fuel Cells
Hu, D., Dawson, K., Zanella, M., Manning, T. D., Daniels, L. M., Browning, N. D., . . . Rosseinsky, M. J. (2022). Enhanced Long-Term Cathode Stability by Tuning Interfacial Nanocomposite for Intermediate Temperature Solid Oxide Fuel Cells. ADVANCED MATERIALS INTERFACES, 9(14). doi:10.1002/admi.202102131
High-performance protonic ceramic fuel cell cathode using protophilic mixed ion and electron conducting material
Hu, D., Kim, J., Niu, H., Daniels, L. M., Manning, T. D., Chen, R., . . . Rosseinsky, M. J. (2022). High-performance protonic ceramic fuel cell cathode using protophilic mixed ion and electron conducting material. JOURNAL OF MATERIALS CHEMISTRY A, 10(5), 2559-2566. doi:10.1039/d1ta07113k
2021
High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High-Throughput Discovery of a Rhombohedral Twelve-Connected Zirconium-Based Metal-Organic Framework with Ordered Terephthalate and Fumarate Linkers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(52), 26939-26946. doi:10.1002/anie.202108150
High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers
Tollitt, A. M., Vismara, R., Daniels, L. M., Antypov, D., Gaultois, M. W., Katsoulidis, A. P., & Rosseinsky, M. J. (2021). High‐Throughput Discovery of a Rhombohedral Twelve‐Connected Zirconium‐Based Metal‐Organic Framework with Ordered Terephthalate and Fumarate Linkers. Angewandte Chemie, 133(52), 27145-27152. doi:10.1002/ange.202108150
Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure
Perez, A. J., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L. M., Hardwick, L. J., . . . Rosseinsky, M. J. (2021). Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li<sub>4</sub>CuSbO<sub>5.5</sub>, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure. INORGANIC CHEMISTRY, 60(24), 19022-19034. doi:10.1021/acs.inorgchem.1c02882
Li<sub>4.3</sub>AlS<sub>3.3</sub>Cl<sub>0.7</sub>: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity
Gamon, J., Dyer, M. S., Duff, B. B., Vasylenko, A., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Li<sub>4.3</sub>AlS<sub>3.3</sub>Cl<sub>0.7</sub>: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity. CHEMISTRY OF MATERIALS, 33(22), 8733-8744. doi:10.1021/acs.chemmater.1c02751
Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability
Han, G., Vasylenko, A., Neale, A. R., Duff, B. B., Chen, R., Dyer, M. S., . . . Rosseinsky, M. J. (2021). Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143(43), 18216-18232. doi:10.1021/jacs.1c07874
Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry
Vasylenko, A., Gamon, J., Duff, B., Gusev, V., Daniels, L., Zanella, M., . . . Rosseinsky, M. (n.d.). Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. In The raw ICSD-2017 data used in this study is available at https://www.github.com/lrcfmd/PhaseFieldRanking. The distribution of the phase fields’ rankings, computed phase field’s energy profile (convex hull) and experimental data generated in this study are available here. The X-ray crystallographic coordinates for the structure reported in this study have been deposited at the Cambridge Crystallographic Data Centre (CCDC), under deposition number 2023329. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data_request/cif. The code (implementation of VAE and Phase Field Ranking method) developed for this work is available at https://www.github.com/lrcfmd/PhaseFieldRanking. https://doi.org/10.5281/zenodo.5113851. doi:10.17638/datacat.liverpool.ac.uk/1157
High-throughput discovery of a rhombohedral twelve-connected zirconium-based metal-organic framework with ordered terephthalate and fumarate linkers
Tollitt, A., Vismara, R., Daniels, L., Antypov, D., Katsoulidis, A., Gaultois, M., & Rosseinsky, M. (n.d.). High-throughput discovery of a rhombohedral twelve-connected zirconium-based metal-organic framework with ordered terephthalate and fumarate linkers. doi:10.17638/datacat.liverpool.ac.uk/1460
Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry
Vasylenko, A., Gamon, J., Duff, B. B., Gusev, V. V., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. NATURE COMMUNICATIONS, 12(1). doi:10.1038/s41467-021-25343-7
Polymorph of LiAlP<sub>2</sub>O<sub>7</sub>: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study
Shoko, E., Dang, Y., Han, G., Duff, B. B., Dyer, M. S., Daniels, L. M., . . . Rosseinsky, M. J. (2021). Polymorph of LiAlP<sub>2</sub>O<sub>7</sub>: Combined Computational, Synthetic, Crystallographic, and Ionic Conductivity Study. INORGANIC CHEMISTRY, 60(18), 14083-14095. doi:10.1021/acs.inorgchem.1c01396
Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch
Gibson, Q. D., Zhao, T., Daniels, L. M., Walker, H. C., Daou, R., Hebert, S., . . . Rosseinsky, M. J. (2021). Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch. SCIENCE, 373(6558), 1017-+. doi:10.1126/science.abh1619
Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch
Gibson, Q., Zhao, T., Daniels, L., Walker, H., Daou, R., Hebert, S., . . . Rosseinsky, M. (n.d.). Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch. doi:10.17638/datacat.liverpool.ac.uk/1239
Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
Collins, C. M., Daniels, L. M., Gibson, Q., Gaultois, M. W., Moran, M., Feetham, R., . . . Rosseinsky, M. J. (2021). Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angewandte Chemie, 133(30), 16593-16601. doi:10.1002/ange.202102073
Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning
Collins, C. M., Daniels, L. M., Gibson, Q., Gaultois, M. W., Moran, M., Feetham, R., . . . Rosseinsky, M. J. (2021). Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 60(30), 16457-16465. doi:10.1002/anie.202102073
Discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning
Collins, C., Gibson, Q., Daniels, L., Gaultois, M., Moran, M., Feetham, R., . . . Rosseinsky, M. (n.d.). Discovery of a low thermal conductivity oxide guided by probe structure prediction and machine learning. doi:10.17638/datacat.liverpool.ac.uk/1047
Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, A., Dyer, M., Duff, B., Han, G., Gamon, J., Daniels, L., . . . Rosseinsky, M. (n.d.). Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking. doi:10.17638/datacat.liverpool.ac.uk/1158
Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure
Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with a Highly Disordered Structure
Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, A., Dyer, M. S., Duff, B. B., Han, G., Gamon, J., Daniels, L. M., . . . Rosseinsky, M. J. (2021). Li<sub>6</sub>SiO<sub>4</sub>Cl<sub>2</sub>: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking. CHEMISTRY OF MATERIALS, 33(6), 2206-2217. doi:10.1021/acs.chemmater.1c00157
One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide
Surta, T. W., Whittle, T., Wright, M., Niu, H., Gamon, J., Gibson, Q., . . . Rosseinsky, M. (n.d.). One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide. doi:10.17638/datacat.liverpool.ac.uk/1041
One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide
Surta, T. W., Whittle, T. A., Wright, M. A., Niu, H., Gamon, J., Gibson, Q. D., . . . Rosseinsky, M. J. (2021). One Site, Two Cations, Three Environments: s2 and s0 Electronic Configurations Generate Pb-Free Relaxor Behavior in a Perovskite Oxide. Journal of the American Chemical Society. doi:10.1021/jacs.0c10572
2020
Prediction of higher thermoelectric performance in BiCuSeO by weakening electron-polar optical phonon scattering
Zhao, T., Gibson, Q. D., Daniels, L. M., Slater, B., & Cora, F. (2020). Prediction of higher thermoelectric performance in BiCuSeO by weakening electron-polar optical phonon scattering. JOURNAL OF MATERIALS CHEMISTRY A, 8(47), 25245-25254. doi:10.1039/d0ta08839k
Na2Fe2OS2, An Earth Abundant Oxysulphide Cathode Material for Na-ion Batteries
Jacinthe Gamon &, A. P., Jones, L., Zanella, M., Daniels, L. M., Morris, R. E., Veal, T. D., . . . Rosseinsky, M. J. (n.d.). Na2Fe2OS2, An Earth Abundant Oxysulphide Cathode Material for Na-ion Batteries. doi:10.17638/datacat.liverpool.ac.uk/1043
Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries
Gamon, J., Perez, A. J., Jones, L. A. H., Zanella, M., Daniels, L. M., Morris, R. E., . . . Rosseinsky, M. J. (2020). Na2Fe2OS2, a new earth abundant oxysulphide cathode material for Na-ion batteries. Journal of Materials Chemistry A. doi:10.1039/d0ta07966a
Prediction of higher thermoelectric performance in BiOCuSe by weakening electron-polar optical phonon scattering
Zhao, T., Gibson, Q., Daniels, L., Slater, B., & Cora, F. (2020). Prediction of higher thermoelectric performance in BiOCuSe by weakening electron-polar optical phonon scattering. doi:10.21203/rs.3.rs-37817/v1
Effects of Octahedral Tilting on Band Structure and Thermoelectric Power Factor of Titanate Perovskites: A First-Principles Study on SrTiO3
Zhao, T., Daniels, L. M., Slater, B., Rosseinsky, M. J., & Cora, F. (2020). Effects of Octahedral Tilting on Band Structure and Thermoelectric Power Factor of Titanate Perovskites: A First-Principles Study on SrTiO3. Journal of Physical Chemistry C, 124(24), 13045-13052. doi:10.1021/acs.jpcc.0c03513
Vegard Relation and Raman Band Reference Data Generated from Bulk Crystals of Kesterite-Phase Composition Series Cu2ZnSnS4xSe4–4x (CZTSSe, 0 ≤ x ≤ 1)
Hobson, T. D. C., Hutter, O. S., Fleck, N., Daniels, L. M., Major, J. D., Ng, T. M., & Durose, K. (2020). Vegard Relation and Raman Band Reference Data Generated from Bulk Crystals of Kesterite-Phase Composition Series Cu2ZnSnS4xSe4–4x (CZTSSe, 0 ≤ x ≤ 1). Crystal Growth & Design, 20(4), 2164-2173. doi:10.1021/acs.cgd.9b00911
A CO2 -Tolerant Perovskite Oxide with High Oxide Ion and Electronic Conductivity.
Li, M., Niu, H., Druce, J., Téllez, H., Ishihara, T., Kilner, J. A., . . . Rosseinsky, M. J. (2020). A CO2 -Tolerant Perovskite Oxide with High Oxide Ion and Electronic Conductivity.. Advanced Materials, 32(4). doi:10.1002/adma.201905200
2019
Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li-Al-S Phase Field: Structure and Lithium Conductivity
Gamon, J., Duff, B. B., Dyer, M. S., Collins, C., Daniels, L. M., Surta, T. W., . . . Rosseinsky, M. J. (2019). Computationally Guided Discovery of the Sulfide Li<sub>3</sub>AlS<sub>3</sub> in the Li-Al-S Phase Field: Structure and Lithium Conductivity. CHEMISTRY OF MATERIALS, 31(23), 9699-9714. doi:10.1021/acs.chemmater.9b03230
2018
Bi<sub>2+2<i>n</i></sub>O<sub>2+2<i>n</i></sub>Cu<sub>2-δ</sub>Se<sub>2+<i>n</i>-δ</sub>X<sub>δ</sub> (X = CI, Br): A Three-Anion Homologous Series
Gibson, Q. D., Dyer, M. S., Robertson, C., Delacotte, C., Manning, T. D., Pitcher, M. J., . . . Rosseinsky, M. J. (2018). Bi<sub>2+2<i>n</i></sub>O<sub>2+2<i>n</i></sub>Cu<sub>2-δ</sub>Se<sub>2+<i>n</i>-δ</sub>X<sub>δ</sub> (X = CI, Br): A Three-Anion Homologous Series. INORGANIC CHEMISTRY, 57(20), 12489-12500. doi:10.1021/acs.inorgchem.8b01126
A and B site doping of a phonon-glass perovskite oxide thermoelectric
Daniels, L., Ling, S., Savvin, S., Pitcher, M., Dyer, M., Claridge, J., . . . Rosseinsky, M. (n.d.). A and B site doping of a phonon-glass perovskite oxide thermoelectric. doi:10.17638/datacat.liverpool.ac.uk/520
A and B site doping of a phonon-glass perovskite oxide thermoelectric
Daniels, L. M., Ling, S., Savvin, S. N., Pitcher, M. J., Dyer, M. S., Claridge, J. B., . . . Rosseinsky, M. J. (2018). A and B site doping of a phonon-glass perovskite oxide thermoelectric. JOURNAL OF MATERIALS CHEMISTRY A, 6(32), 15640-15652. doi:10.1039/c8ta03739f
2017
SPIONs for cell labelling and tracking using MRI: magnetite or maghemite?
Barrow, M., Taylor, A., Fuentes-Caparros, A. M., Sharkey, J., Daniels, L. M., Mandal, P., . . . Adams, D. J. (2017). SPIONs for cell labelling and tracking using MRI: magnetite or maghemite?. BIOMATERIALS SCIENCE, 6(1), 101-106. doi:10.1039/c7bm00515f
Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides
Daniels, L. M., Savvin, S. N., Pitcher, M. J., Dyer, M. S., Claridge, J. B., Ling, S., . . . Rosseinsky, M. J. (2017). Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides. ENERGY & ENVIRONMENTAL SCIENCE, 10(9), 1917-1922. doi:10.1039/c7ee01510k
Structural Disorder in (Bi, M)<sub>2</sub>(Fe, Mn, Bi)<sub>2</sub>O<sub>6+x</sub> (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering
Daniels, L. M., Playford, H. Y., Hannon, A. C., & Walton, R. I. (2017). Structural Disorder in (Bi, M)<sub>2</sub>(Fe, Mn, Bi)<sub>2</sub>O<sub>6+x</sub> (M = Na or K) Pyrochlores Seen from Reverse Monte Carlo Analysis of Neutron Total Scattering. JOURNAL OF PHYSICAL CHEMISTRY C, 121(33), 18120-18128. doi:10.1021/acs.jpcc.7b04972
Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides
Daniels, L., Savvin, S., Pitcher, M., Dyer, M., Claridge, J., Ling, S., . . . Rosseinsky, M. (n.d.). Phonon-glass electron-crystal behaviour by A site disorder in n-type thermoelectric oxides. doi:10.17638/datacat.liverpool.ac.uk/387
2016
Local A-Site Layering in Rare-Earth Orthochromite Perovskites by Solution Synthesis
Daniels, L. M., Kashtiban, R. J., Kepaptsoglou, D., Ramasse, Q. M., Sloan, J., & Walton, R. I. (2016). Local A-Site Layering in Rare-Earth Orthochromite Perovskites by Solution Synthesis. CHEMISTRY-A EUROPEAN JOURNAL, 22(51), 18362-18367. doi:10.1002/chem.201604766
La<sub>3</sub>Li<sub>3</sub>W<sub>2</sub>O<sub>12</sub>: Ionic Diffusion in a Perovskite with Lithium on both A- and 6-Sites
Santibanez-Mendieta, A. B., Didier, C., Inglis, K. K., Corkett, A. J., Pitcher, M. J., Zanella, M., . . . Rosseinsky, M. J. (2016). La<sub>3</sub>Li<sub>3</sub>W<sub>2</sub>O<sub>12</sub>: Ionic Diffusion in a Perovskite with Lithium on both A- and 6-Sites. CHEMISTRY OF MATERIALS, 28(21), 7833-7851. doi:10.1021/acs.chemmater.6b03220
La3Li3W2O12: Ionic diffusion in a Perovskite with Lithium on both A- and B-Sites
Dyer, M., Pitcher, M., Santibanez Mendieta, A., Didier, C., Inglis, K., Zanella, M., . . . Rosseinsky, M. (n.d.). La3Li3W2O12: Ionic diffusion in a Perovskite with Lithium on both A- and B-Sites. In README documents included in data files.. doi:10.17638/datacat.liverpool.ac.uk/162
2015
Metal Organic Frameworks from Divalent Metals and 1,4-Benzenedicarboxylate with Bidentate Pyridine-<i>N</i>-oxide Co-ligands
Munn, A. S., Amabilino, S., Stevens, T. W., Daniels, L. M., Clarkson, G. J., Millange, F., . . . Walton, R. I. (2015). Metal Organic Frameworks from Divalent Metals and 1,4-Benzenedicarboxylate with Bidentate Pyridine-<i>N</i>-oxide Co-ligands. CRYSTAL GROWTH & DESIGN, 15(2), 891-899. doi:10.1021/cg501690b
2014
Metastable (Bi, M)<sub>2</sub>(Fe, Mn, Bi)<sub>2</sub>O<sub>6+x</sub> (M = Na or K) Pyrochlores from Hydrothermal Synthesis
Daniels, L. M., Playford, H. Y., Greneche, J. -M., Hannon, A. C., & Walton, R. I. (2014). Metastable (Bi, M)<sub>2</sub>(Fe, Mn, Bi)<sub>2</sub>O<sub>6+x</sub> (M = Na or K) Pyrochlores from Hydrothermal Synthesis. INORGANIC CHEMISTRY, 53(24), 13197-13206. doi:10.1021/ic502411z
Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem C-C Bond Formation and Alcohol Oxidation
Mitchell, L., Williamson, P., Ehrlichova, B., Anderson, A. E., Seymour, V. R., Ashbrook, S. E., . . . Wright, P. A. (2014). Mixed-Metal MIL-100(Sc,M) (M=Al, Cr, Fe) for Lewis Acid Catalysis and Tandem C-C Bond Formation and Alcohol Oxidation. CHEMISTRY-A EUROPEAN JOURNAL, 20(51), 17185-17197. doi:10.1002/chem.201404377
Synthesis, characterization and properties of a family of lead(II)-organic frameworks based on a multi-functional ligand 2-amino-4-sulfobenzoic acid exhibiting auxiliary ligand-dependent dehydration rehydration behaviours
Zhang, K. -L., Zhong, Z. -Y., Zhang, L., Jing, C. -Y., Daniels, L. M., & Walton, R. I. (2014). Synthesis, characterization and properties of a family of lead(II)-organic frameworks based on a multi-functional ligand 2-amino-4-sulfobenzoic acid exhibiting auxiliary ligand-dependent dehydration rehydration behaviours. DALTON TRANSACTIONS, 43(30), 11597-11610. doi:10.1039/c4dt00659c
2013
Structures and Magnetism of the Rare-Earth Orthochromite Perovskite Solid Solution La<i><sub>x</sub></i>Sm<sub>1-<i>x</i></sub>CrO<sub>3</sub>
Daniels, L. M., Weber, M. C., Lees, M. R., Guennou, M., Kashtiban, R. J., Sloan, J., . . . Walton, R. I. (2013). Structures and Magnetism of the Rare-Earth Orthochromite Perovskite Solid Solution La<i><sub>x</sub></i>Sm<sub>1-<i>x</i></sub>CrO<sub>3</sub>. INORGANIC CHEMISTRY, 52(20), 12161-12169. doi:10.1021/ic402029u