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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004116.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_1004116
loop_
_publ_author_name
'Dhaussy, A-C'
'Abraham, F'
'Mentre, O'
'Steinfink, H'
_publ_section_title
;
Crystal structure and characterization of Ba2 V3 O9: a vanadyl(IV)
vanadate containing rutile-like chains of V O6 octahedra
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              328
_journal_page_last               335
_journal_paper_doi               10.1006/jssc.1996.0345
_journal_volume                  126
_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(V))'
_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                 113.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.302(1)
_cell_length_b                   5.969(1)
_cell_length_c                   8.118(1)
_cell_volume                     411.9
_exptl_crystal_density_meas      4.65
_refine_ls_R_factor_all          0.025
_cod_database_code               1004116
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 0.58821(3) 0.25 0.19377(4) 1. 0 d
Ba2 Ba2+ 2 e 0.76547(3) 0.25 0.78224(4) 1. 0 d
V1 V5+ 2 e 0.32357(8) 0.25 0.52905(10) 1. 0 d
V2 V5+ 2 e 0.18540(9) 0.25 0.92363(10) 1. 0 d
V3 V4+ 4 f 0.98928(16) 0.03453(18) 0.47520(16) 0.5 0 d
O1 O2- 4 f 0.3047(3) 0.0236(4) -0.0083(3) 1. 0 d
O2 O2- 4 f 0.2088(3) 0.0050(4) 0.4918(3) 1. 0 d
O3 O2- 2 e 0.4228(6) 0.25 0.3991(6) 1. 0 d
O4 O2- 2 e 0.0681(5) 0.25 0.0310(6) 1. 0 d
O5 O2- 2 e 0.4537(4) 0.25 0.7435(5) 1. 0 d
O6 O2- 2 e 0.9283(4) 0.25 0.3286(5) 1. 0 d
O7 O2- 2 e 0.0618(4) 0.25 0.6790(4) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V5+ 5.000
V4+ 4.000
O2- -2.000
