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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/1/00/13/1001386.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_1001386
loop_
_publ_author_name
'Chahboun, H'
'Groult, D'
'Raveau, B'
_publ_section_title
;
Ta V O₅, a novel derivative of the series of monophosphate tungsten
bronzes (P O₂)₄ (W O₃)₂ₘ
;
_journal_coden_ASTM              MRBUAC
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              805
_journal_page_last               812
_journal_paper_doi               10.1016/0025-5408(88)90073-6
_journal_volume                  23
_journal_year                    1988
_chemical_formula_structural     'Ta V O5'
_chemical_formula_sum            'O5 Ta V'
_chemical_name_systematic        'Tantalum vanadium oxide'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.860(3)
_cell_length_b                   5.516(1)
_cell_length_c                   6.928(1)
_cell_volume                     453.2
_refine_ls_R_factor_all          0.085
_cod_database_code               1001386
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,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
Ta1 Ta5+ 4 c 0.0610(8) 0.25 0.343(2) 1. 0 d
V1 V5+ 4 c 0.339(2) 0.25 0.543(3) 1. 0 d
O1 O2- 4 b 0. 0. 0.5 1. 0 d
O2 O2- 8 d 0.119(4) 0.010(9) 0.132(6) 1. 0 d
O3 O2- 4 c 0.203(4) 0.25 0.464(6) 1. 0 d
O4 O2- 4 c 0.418(4) 0.25 0.338(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ta5+ 5.000
V5+ 5.000
O2- -2.000
