#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002782.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_2002782
loop_
_publ_author_name
'Mueller-Buschbaum, Hk'
'Feldmann, J'
_publ_section_title
;
Kristallstrukturuntersuchung am Barium-Vanadyl-Vanadat: Ba2 (V O) V2 O8
;
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_page_first              489
_journal_page_last               492
_journal_volume                  51
_journal_year                    1996
_chemical_formula_structural     'Ba2 (V O) (V O4)2'
_chemical_formula_sum            'Ba2 O9 V3'
_chemical_name_systematic        'Dibarium oxovanadium(IV) bis(vanadate)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.937(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1174(9)
_cell_length_b                   5.9699(9)
_cell_length_c                   9.2903(9)
_cell_volume                     411.5
_refine_ls_R_factor_all          0.0872
_cod_database_code               2002782
loop_
_symmetry_equiv_pos_as_xyz
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 a 0.782370(7) 0.24966(3) 0.265460(6) 1. 0 d
Ba2 Ba2+ 2 a 0.193830(6) 0.24964(3) 0.088370(5) 1. 0 d
V1 V4+ 2 a 0.52899(2) 0.25197(8) -0.176380(15) 1. 0 d
V2 V5+ 2 a 0.92359(2) 0.25069(8) 0.68583(2) 1. 0 d
V3 V5+ 2 a 0.52412(2) -0.03360(3) 0.51070(2) 1. 0 d
O1 O2- 2 a 0.67894(7) 0.2567(3) 0.56268(7) 1. 0 d
O2 O2- 2 a 0.48863(11) 0.0106(2) -0.29082(10) 1. 0 d
O3 O2- 2 a 0.32868(8) 0.2601(3) -0.57157(7) 1. 0 d
O4 O2- 2 a 0.98966(9) 0.0249(2) 0.80338(9) 1. 0 d
O5 O2- 2 a 0.74530(9) 0.2395(2) -0.04499(8) 1. 0 d
O6 O2- 2 a 0.39878(9) 0.2495(4) -0.07691(8) 1. 0 d
O7 O2- 2 a 0.03035(9) 0.2427(4) 0.56754(8) 1. 0 d
O8 O2- 2 a 0.99254(10) 0.47760(15) 0.80536(9) 1. 0 d
O9 O2- 2 a 0.49485(9) 0.49918(14) -0.29096(8) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V4+ 4.000
V5+ 5.000
O2- -2.000
