###############################################################################
# Wu Bo;Zinkevich, M.;Aldinger, F.;Wen Dingzhong;Chen Lu (2007)
# Journal of Solid State Chemistry 180, 3280-3287
# Ab initio study on structure and phase transition of A- and B-type \
# rare-earth sesquioxides Ln2 O3 (Ln= La-Lu, Y and Sc) based on density function theory
# 
# CIF by ICSD-for-WWW,  Copyright 2003 FIZ-Karlsruhe & A.W.Hewat (hewat@ill.fr)
# NOT TO BE PUBLISHED IN ANY FORM. See http://icsd.ill.fr/icsd/conditions.html
###############################################################################

data_160226-ICSD
_database_code_ICSD                160226
_audit_creation_date               2008-08-01
_chemical_name_systematic
'Gadolinium oxide - B'
_chemical_formula_structural       
'Gd2 O3'
_chemical_formula_sum              
'Gd2 O3'
_publ_section_title                
'Gd2 O3'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of Solid State Chemistry' 2007 180 3280 3287 JSSCBI
loop_
_publ_author_name
Wu Bo;Zinkevich, M.;Aldinger, F.;Wen Dingzhong;Chen Lu
_cell_length_a                     14.1948
_cell_length_b                     3.5658
_cell_length_c                     8.7702
_cell_angle_alpha                  90.
_cell_angle_beta                   100.182
_cell_angle_gamma                  90.
_cell_volume                       436.9206
_cell_formula_units_Z              6.000
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
 1 'x,y,z'
 2 '1/2+x,1/2+y,z'
 3 'x,-y,z'
 4 '1/2+x,1/2-y,z'
 5 '-x,-y,-z'
 6 '1/2-x,1/2-y,-z'
 7 '-x,y,-z'
 8 '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Gd3+     3.
O2-     -2.
 loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
Gd1 Gd3+ 4 i 0.6347 0. 0.4885 0. 1.
Gd2 Gd3+ 4 i 0.6913 0. 0.1376 0. 1.
Gd3 Gd3+ 4 i 0.9675 0. 0.1867 0. 1.
O1 O2- 4 i 0.1284 0. 0.2831 0. 1.
O2 O2- 4 i 0.8250 0. 0.0291 0. 1.
O3 O2- 4 i 0.7952 0. 0.3760 0. 1.
O4 O2- 4 i 0.4721 0. 0.3433 0. 1.
O5 O2- 2 b 0. 0.5 0. 0. 1.
#End of data_160226-ICSD

