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#$Date: 2022-09-25 21:10:12 +0200 (Sun 25 de Sep de 2022) $
#$Revision: 278158 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/04/1000477.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_1000477
loop_
_publ_author_name
'Mercier, N'
'Leblanc, M'
_publ_section_title
;
Crystal growth and structures of rare earth fluorocarbonates: II.
Structures of zhonghuacerite Ba2 Ce (C O3)3 F. Correlations between
huanghoite, cebaite and zhonghuacerite type structures
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              207
_journal_page_last               216
_journal_volume                  30
_journal_year                    1993
_chemical_compound_source        'synthetic 993 K, 200 MPa for 24 H'
_chemical_formula_structural     'Ba2 Ce (C O3)3 F'
_chemical_formula_sum            'C3 Ba2 Ce F O9'
_chemical_name_mineral           'Zhonghuacerite (Ce)'
_chemical_name_systematic        'Dibarium cerium tricarbonate fluoride'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.365(3)
_cell_length_b                   5.097(1)
_cell_length_c                   6.638(1)
_cell_volume                     433.7
_refine_ls_R_factor_all          0.019
_cod_original_formula_sum        'Ba2 Ce F O9'
_cod_database_code               1000477
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
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_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ba1 Ba2+ 2 e 0.0751(1) 0.25 0.2903(1) 1. 0 d
Ba2 Ba2+ 2 e 0.4166(1) 0.25 0.6906(1) 1. 0 d
Ce2 Ce3+ 2 e 0.7613(1) 0.25 -0.0119(1) 1. 0 d
F1 F1- 2 e 0.9277(2) 0.25 0.9108(5) 1. 0 d
C1 C4+ 2 e 0.7267(3) 0.25 0.5124(7) 1. 0 d
C2 C4+ 2 e 0.4278(3) 0.25 0.1735(7) 1. 0 d
C3 C4+ 2 e 0.1276(3) 0.25 0.7960(7) 1. 0 d
O1 O2- 2 e 0.1836(3) 0.25 -0.0086(5) 1. 0 d
O2 O2- 2 e 0.7010(3) 0.25 0.3109(6) 1. 0 d
O3 O2- 2 e 0.4907(3) 0.25 0.3569(6) 1. 0 d
O4 O2- 4 f 0.3981(2) 0.0312(5) 0.0760(4) 1. 0 d
O5 O2- 4 f 0.2631(2) 0.9668(5) 0.3845(4) 1. 0 d
O6 O2- 4 f 0.8959(2) -0.0294(5) 0.2976(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ce3+ 3.000
F1- -1.000
C4+ 4.000
O2- -2.000
