#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/22/2002206.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_2002206
loop_
_publ_author_name
'Mattausch, H J'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Zur Kristallstruktur von Ba2 Cr O4'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              129
_journal_page_last               134
_journal_paper_doi               10.1002/zaac.19744070202
_journal_volume                  407
_journal_year                    1974
_chemical_formula_structural     'Ba2 (Cr O4)'
_chemical_formula_sum            'Ba2 Cr O4'
_chemical_name_systematic        'Dibarium chromate(IV)'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.67
_cell_length_b                   5.89
_cell_length_c                   10.39
_cell_volume                     469.4
_refine_ls_R_factor_all          0.096
_cod_database_code               2002206
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,y,1/2-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+ 4 a 0.0047 0.2432 1.1893 1. 0 d
Ba2 Ba2+ 4 a 0.8519 0.25 0.5838 1. 0 d
Cr1 Cr4+ 4 a 0.277 0.242 0.58 1. 0 d
O1 O2- 4 a 0.523 0.19 0.577 1. 0 d
O2 O2- 4 a 0.165 0.235 0.426 1. 0 d
O3 O2- 4 a 0.325 0.993 0.157 1. 0 d
O4 O2- 4 a 0.695 0.005 0.85 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cr4+ 4.000
O2- -2.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054083
