#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:31:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180509 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7217887
loop_
_publ_author_name
'Vanpoucke, Danny E. P.'
'Bultinck, Patrick'
'Cottenier, Stefaan'
'Van Speybroeck, Veronique'
'Van Driessche, Isabel'
_publ_section_title
;
 Aliovalent doping of CeO2: DFT study of oxidation state and vacancy
 effects
;
_journal_issue                   33
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13723
_journal_paper_doi               10.1039/C4TA02449D
_journal_volume                  2
_journal_year                    2014
_chemical_formula_structural     'Ce O2'
_chemical_formula_sum            'Ce O2'
_chemical_name_systematic
;
Cerium(IV)oxide
;
_space_group_IT_number           1
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.36230
_cell_length_b                   5.36230
_cell_length_c                   5.36230
_cell_volume                     154.189
_pd_phase_name                   'CeO2 Fluorite structure Fm-3m or cF12 '
_cod_data_source_file            CeO2_c111_LDA.cif
_cod_data_source_block           global
_cod_database_code               7217887
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ce1 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Ce
Ce2 1.0 0.500000 0.500000 0.000000 Biso 1.000000 Ce
Ce3 1.0 0.500000 0.000000 0.500000 Biso 1.000000 Ce
Ce4 1.0 0.000000 0.500000 0.500000 Biso 1.000000 Ce
O1 1.0 0.250000 0.250000 0.250000 Biso 1.000000 O
O2 1.0 0.750000 0.250000 0.250000 Biso 1.000000 O
O3 1.0 0.250000 0.750000 0.250000 Biso 1.000000 O
O4 1.0 0.750000 0.750000 0.250000 Biso 1.000000 O
O5 1.0 0.250000 0.250000 0.750000 Biso 1.000000 O
O6 1.0 0.750000 0.250000 0.750000 Biso 1.000000 O
O7 1.0 0.250000 0.750000 0.750000 Biso 1.000000 O
O8 1.0 0.750000 0.750000 0.750000 Biso 1.000000 O
