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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004104.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_1004104
loop_
_publ_author_name
'Abraham, F'
'Mentre, O'
_publ_section_title
;
Bi~1.7~V~8~O~16~ The first Bi-hollandite-type compound
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              127
_journal_page_last               133
_journal_paper_doi               10.1006/jssc.1994.1082
_journal_volume                  109
_journal_year                    1994
_chemical_formula_structural     'Bi1.62 V8 O16'
_chemical_formula_sum            'Bi1.62 O16 V8'
_chemical_name_systematic        'Bismuth vanadium oxide (1.7/8/16)'
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.930(4)
_cell_length_b                   9.930(4)
_cell_length_c                   2.914(1)
_cell_volume                     287.3
_refine_ls_R_factor_all          0.022
_cod_database_code               1004104
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,z
y,-x,z
-x,-y,-z
x,y,-z
y,-x,-z
-y,x,-z
1/2+x,1/2+y,1/2+z
1/2-x,1/2-y,1/2+z
1/2-y,1/2+x,1/2+z
1/2+y,1/2-x,1/2+z
1/2-x,1/2-y,1/2-z
1/2+x,1/2+y,1/2-z
1/2+y,1/2-x,1/2-z
1/2-y,1/2+x,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Bi1 0.0147(3) 0. 0. 0.0147(3) 0. 0.0322(9)
V1 0.0058(4) 0.0002(3) 0. 0.0058(4) 0. 0.0090(5)
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
Bi1 Bi3+ 4 e 0. 0. 0.10449(28) 0.406(2) 0 d
V1 V3+ 8 h 0.35504(8) 0.17023(8) 0. 1. 0 d
O1 O2- 8 h 0.15302(36) 0.19406(36) 0. 1. 0 d
O2 O2- 8 h 0.54078(36) 0.16439(36) 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V3+ 3.390
O2- -2.000