#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002826.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_2002826
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Mertens, B'
_publ_section_title
;
Cadmium in tetragonal pyramidaler Koordination im Barium-Cadmium-
Oxovanadat(V): Ba2 Cd3 (V O4)2 (V2 O7)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1061
_journal_page_last               1066
_journal_paper_doi               10.1002/zaac.19976230709
_journal_volume                  623
_journal_year                    1997
_chemical_formula_structural     'Ba2 Cd3 (V O4)2 (V2 O7)'
_chemical_formula_sum            'Ba2 Cd3 O15 V4'
_chemical_name_systematic
;
Dibarium tricadmium bis(vanadate) divanadate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2057(13)
_cell_length_b                   9.9779(11)
_cell_length_c                   19.61699(300)
_cell_volume                     1410.4
_refine_ls_R_factor_all          0.0493
_cod_database_code               2002826
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+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 0.73220(6) 0.88011(4) 0.99999(2) 1. 0 d
Ba2 Ba2+ 4 a 1.04440(7) 0.75286(5) 1.19852(3) 1. 0 d
Cd1 Cd2+ 4 a 0.92855(9) 1.24644(6) 0.98718(3) 1. 0 d
Cd2 Cd2+ 4 a 1.34902(8) 1.09450(5) 1.17913(3) 1. 0 d
Cd3 Cd2+ 4 a 0.62604(9) 0.41656(6) 1.16400(3) 1. 0 d
V1 V5+ 4 a 0.5565(2) 0.78334(12) 1.16532(7) 1. 0 d
V2 V5+ 4 a 0.8255(2) 1.06727(12) 1.15373(7) 1. 0 d
V3 V5+ 4 a 1.1492(2) 0.39962(12) 1.13584(6) 1. 0 d
V4 V5+ 4 a 0.7305(2) 0.52886(12) 0.99107(7) 1. 0 d
O1 O2- 4 a 0.7522(8) 0.8912(5) 1.1482(3) 1. 0 d
O2 O2- 4 a 1.0353(8) 1.0681(6) 1.1931(3) 1. 0 d
O3 O2- 4 a 0.9421(11) 0.3796(8) 1.1775(3) 1. 0 d
O4 O2- 4 a 1.3881(8) 0.8739(6) 1.2094(3) 1. 0 d
O5 O2- 4 a 0.6719(9) 1.1534(7) 1.1991(4) 1. 0 d
O6 O2- 4 a 0.3634(9) 0.8759(6) 0.9600(3) 1. 0 d
O7 O2- 4 a 0.5952(9) 0.6334(6) 0.9454(4) 1. 0 d
O8 O2- 4 a 0.6433(10) 0.6403(7) 1.2012(3) 1. 0 d
O9 O2- 4 a 1.1448(9) 0.3502(6) 1.0518(3) 1. 0 d
O10 O2- 4 a 1.2119(10) 0.5614(6) 1.1348(3) 1. 0 d
O11 O2- 4 a 0.8703(9) 0.4352(6) 0.9344(3) 1. 0 d
O12 O2- 4 a 0.4807(8) 0.7467(6) 1.0895(3) 1. 0 d
O13 O2- 4 a 0.8284(12) 1.1237(8) 1.0738(4) 1. 0 d
O14 O2- 4 a 0.6063(11) 0.4231(7) 0.0472(5) 1. 0 d
O15 O2- 4 a 1.3346(14) 0.3173(8) 1.1765(5) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Cd2+ 2.000
V5+ 5.000
O2- -2.000
