Experimental Discovery of New Inorganic Materials with Unique Crystal Structures


The properties of inorganic materials are determined by their crystal structures, and there are often a select few structural families which dominate the application areas for particular properties which can limit performance development. This PhD project is an exciting opportunity for the experimental synthesis and detailed characterisation of new inorganic materials that establish unique structural families. The vast structural diversity of known intermetallic compounds has not been realised in ionic solids and the identification of appropriate structural motifs observed in binary or ternary intermetallics can be utilised to design new structure types in ionic solids. The project will combine synthetic solid-state chemistry, advanced structural analysis (crystallography) and measurement of physical properties, with the opportunity to focus on one or more of these aspects during the project. The project will concentrate on the discovery of materials with new structure types which result from the combination of unique structural motifs, or through the specific design of ion packing based on the much wider chemistries known for intermetallic compounds[Collins 2021, Han 2021, Leube 2022].

You will work closely with a team of computational and experimental material chemists, and will participate in the selection of synthetic targets in a process that uses computational and machine learning methods together with chemical understanding. You will thus gain understanding of how the artificial intelligence methods developed in the team accelerate materials discovery, and be able to contribute to the development of these models, which are designed to incorporate human expertise. The project based in the recently-opened Materials Innovation Factory (https://www.liverpool.ac.uk/materials-innovation-factory/) at the University of Liverpool and is associated with the EPSRC Programme Grant “Digital navigation of chemical space for function”. As well as obtaining knowledge and experience in materials synthesis and crystallographic techniques, you will develop skills in teamwork and scientific communication, as computational and experimental researchers within the team work closely together. There are extensive opportunities to use national synchrotron X-ray and neutron scattering facilities.

Applications are welcomed from students with a 2:1 or higher master’s degree or equivalent in Chemistry, Physics, or Materials Science, particularly those with some of the skills directly relevant to the project outlined above.


Further Information:

The inorganic materials chemistry group, led by Professor Rosseinsky at the University of Liverpool (https://www.liverpool.ac.uk/chemistry/research/rosseinsky-group/about/), focusses its research on the discovery of new inorganic and hybrid organic-inorganic solid state compounds. The research involves developing new capability for materials discovery, discovering and exploring the chemistry of new classes of material, and developing materials for particular applications.

We are developing a new approach to materials discovery that integrates computational chemistry and increasingly computer science (for example, machine learning methods) into the experimental synthesis programme. This has led to the synthesis of a range of novel materials with a variety of functional properties. These successes arise from a close working relationship between computational and experimental researchers within the group, which is part of the Leverhulme Centre for Functional Materials Design (https://www.liverpool.ac.uk/leverhulme-research-centre/), where researchers with physical science and computer science backgrounds collaborate closely. The successful candidate will work in this cross-disciplinary environment, using their experimental skills in close collaboration with the computational expertise within the research group, to accelerate the discovery of new materials.

Coupled with our focus on new methods to discover inorganic materials and the exploration of new chemistry in the solid state, we work on a wide range of application areas, including but not limited to battery materials, transparent conductors for low-energy buildings, heterogeneous catalysis for sustainable manufacturing, thermoelectrics for waste heat recovery from industrial processes, and lead-free piezoelectric and multiferroic materials for sensing and low-energy information storage. We have extensive facilities for the characterisation of many properties related to these applications, providing an opportunity to learn many measurement and data analysis skills. We have extensive materials synthesis and characterisation capability including state-of-the-art laboratory space, powder (6 instruments (Mo, Cu, Co radiation) including two rotating anode instruments with variable temperature and atmosphere and in situ battery measurement capability) and single crystal (Rigaku rotating anode) X-ray diffraction; X-ray instrumentation for parallel sample and thin film analysis (Cu rotating anode), solvothermal reaction vessels, robotic liquid and solid handlers and synthesis robots both in our laboratories and in the Materials Innovation Factory, over 50 furnaces (muffle and tube), five ball mills including inert atmosphere capability, high pressure synthesis (Rockland multianvil), gas sorption/breakthrough measurements (Micromeritics, Quantachrome and Hiden instruments), GC-MS, liquid phase catalytic batch reactors (to 100 bar), gas phase catalytic reactors, TPR/TPO, FE-SEM, FTIR, particle sizing, NMR, (combinatorial) RHEED-monitored Pulsed Laser Deposition chambers for thin film growth (Neocera and PVD Products), multi-mode AFM (Agilent), spark plasma sintering (Thermal Technologies).

We have state-of-the-art equipment for solid state property measurements, for example: SQUID magnetometry (7T, ac option, magnetoelectric coefficient measurement, 4-1000K), PPMS (14T; for thermal and electrical transport, heat capacity, dielectric properties), Dilatometry, Laser Flash Analysis of thermal conductivity, Seebeck, Ferroelectric, piezoelectric and strain measurements, variable pO2 dc conductivity and impedance spectroscopy; symmetrical and full-cell SOFC characterisation. We have the ability to make measurements on solid electrolytes over a range of temperatures (including low temperature) with sputtering-deposited electrodes all within a glove box. We have the capability to prepare battery cells (coin/Swagelok cells, crimping, disassembling) for electrochemical measurements (Biologic 6-channel potentiostat), all within a solvent glove box dedicated to working with Li and Mg electrode materials in particular.

The research will be performed in the newly opened Materials Innovation Factory with 2750 m2 of top-quality research space on the top floor of the building, and access to the extensive shared robotic synthesis and characterisation facilities on the ground floor.


Dr Luke Daniels (lukemwd@liverpool.ac.uk)



Open to students worldwide

Funding information

Funded studentship

The funding for this position may be a University of Liverpool School Funded Studentship (SFS) or an EPSRC Doctoral Training Partnership (DTP) studentship. The eligibility details of both are below.

EPSRC eligibility

Applications from candidates meeting the eligibility requirements of the EPSRC are welcome – please refer to the EPSRC website http://www.epsrc.ac.uk/skills/students/help/eligibility/.

If this studentship is funded by the EPSRC DTP scheme and is offered for 3.5 years in total. It provides full tuition fees and a stipend of approx. £17,668 (this is the rate from 01/10/2022) full time tax free per year for living costs. The stipend costs quoted are for students starting from 1st October 2022 and will rise slightly each year with inflation.

The funding for this studentship also comes with a budget for research and training expenses of £1000 per year, and for those that are eligible, a disabled students allowance to cover the costs of any additional support that is required.

Due to a change in UKRI policy, this is now available for Home, EU or international students to apply. However, please be aware there is a limit on the number of international students we can appoint to these studentships per year.




QD. Gibson, CM. Robertson, MS. Dyer, M. Zanella TW. Surta, LM. Daniels, JB. Claridge, J. Alaria, and MJ. Rosseinsky, (2022) Single crystal growth and properties of the polar ferromagnet Mn1.05Bi with Kagome layers, huge magnetic anisotropy and slow spin dynamics, Phys. Rev. Materials, 6, 114405

A. Morscher, BB. Duff, G. Han, LM. Daniels, Y. Dang, M. Zanella, M. Sonni, A. Malik, MS. Dyer, R. Chen, F. Blanc, JB. Clardige, and MJ. Rosseinsky, (2022) Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1–xSixO5Cl, J. Am. Chem. Soc, 144, 22178-22192

QD. Gibson, JA. Newnham, MS. Dyer, CM. Robertson, M. Zanella, TW. Surta, LM. Daniels, J. Alaria, JB. Claridge, and MJ. Rosseinsky, (2022) Expanding multiple anion superlattice chemistry: Synthesis, structure and properties of Bi4O4SeBr2 and Bi6O6Se2Cl2, J. Solid State Chem., 312, 123246

BT. Leube, CM. Collins, LM. Daniels, BB. Duff, Y. Dang, R. Chen, MW. Gaultois, TD. Manning, F. Blanc, MS. Dyer, JB. Claridge, and MJ. Rosseinsky, (2022) Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li7Zn0.5SiS6, Chem. Mater., 34, 4073-4087

G. Han, A. Vasylenko, AR. Neale, BB. Duff, R. Chen, MS. Dyer, Y. Dang, LM. Daniels, M. Zanella, CM. Robertson, LJ. Kershaw Cook, AL. Hansen, M. Knapp, LJ. Hardwick, F. Blanc, JB. Claridge, and MJ. Rosseinsky, (2021) Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability, J. Am. Chem. Soc., 143, 18246-18232

J. Gamon, MS. Dyer, BB. Duff, A. Vasylenko, LM. Daniels, M. Zanella, MW. Gaultois, F. Blanc, JB. Claridge, and MJ. Rosseinsky, (2021) Li4.3AlS3.3Cl0.7: A Sulfide–Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity, Chem. Mater., 33, 8733-8744

QD. Gibson, T. Zhao, LM. Daniels, HC. Walker, R. Daou, S. Hébert, M. Zanella, MS. Dyer, JB. Claridge, B. Slater, MW. Gaultois, F Corà, J. Alaria, MJ. Rosseinsky, (2021) Low thermal conductivity in a modular inorganic material with bonding anisotropy and mismatch, Science, 373, 1017-1022

CM. Collins, LM. Daniels, Q. Gibson, MW. Gaultois, M. Moran, R. Feetham, MJ. Pitcher, MS. Dyer, C. Delacotte, M. Zanella, CA. Murray, G. Glodan, O. Perez, D. Pelloquin, TD. Manning, J. Alaria, GR. Darling, JB. Claridge, MJ. Rosseinsky, (2021) Discovery of a Low Thermal Conductivity Oxide Guided by Probe Structure Prediction and Machine Learning. Angew. Chem.-Int. Ed. 60, 2–11

HC. Sansom, G. Longo, AD. Wright, LRV. Buizza, S. Mahesh, B. Wenger, M. Zanella, M. Abdi-Jalebi, MJ. Pitcher, MS. Dyer, TD. Manning, RH. Friend, LM. Herz, HJ. Snaith, JB. Claridge, MJ. Rosseinsky, (2021) Highly Absorbing Lead-Free Semiconductor Cu2AgBiI6 for Photovoltaic Applications from the Quaternary CuI-AgI-BiI3 Phase Space. J. Am. Chem. Soc., 143 (10). 3983 - 3992.