#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/22/2002295.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_2002295
loop_
_publ_author_name
'de Beaulieu, D C'
'Mueller-Buschbaum, Hk'
_publ_section_title              'Synthese und Kristallstruktur von Ba V O2.5'
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_page_first              415
_journal_page_last               420
_journal_volume                  113
_journal_year                    1982
_chemical_formula_structural     'Ba V O2.5'
_chemical_formula_sum            'Ba O2.5 V'
_chemical_name_systematic        'Barium vanadium oxide (1/1/2.5)'
_space_group_IT_number           156
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      156
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            5
_cell_length_a                   5.718
_cell_length_b                   5.718
_cell_length_c                   11.613
_cell_volume                     328.8
_refine_ls_R_factor_all          0.063
_cod_database_code               2002295
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-y,-x,z
x,x-y,z
y-x,y,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
Ba1 0.0142(7) 0.0071 0. 0.0142(7) 0. 0.0206(13)
Ba2 0.0213(13) 0.0107 0. 0.0213(13) 0. 0.0338(23)
Ba3 0.0156(10) 0.0078 0. 0.0156(10) 0. 0.0685(43)
Ba4 0.0049(10) 0.0025 0. 0.0049(10) 0. 0.0579(33)
Ba5 0.0043(9) 0.0022 0. 0.0049(9) 0. 0.0466(31)
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+ 1 a 0. 0. 0. 1. 0 d
Ba2 Ba2+ 1 b 0.3333 0.6667 0.7848(7) 1. 0 d
Ba3 Ba2+ 1 b 0.3333 0.6667 0.4085(10) 1. 0 d
Ba4 Ba2+ 1 c 0.6667 0.3333 0.2191(7) 1. 0 d
Ba5 Ba2+ 1 c 0.6667 0.3333 0.5864(8) 1. 0 d
V1 V3+ 1 a 0. 0. 0.4949(12) 1. 0 d
V2 V3+ 1 b 0.3333 0.6667 0.0862(8) 1. 0 d
V3 V3+ 1 a 0. 0. 0.6938(12) 1. 0 d
V4 V3+ 1 a 0. 0. 0.2753(9) 1. 0 d
V5 V3+ 1 c 0.6667 0.3333 0.8726(10) 1. 0 d
O1 O2- 3 d 0.5070(7) 0.0140(14) 0.0010(25) 0.833 0 d
O2 O2- 3 d 0.1620(39) 0.3240(77) 0.1890(25) 0.833 0 d
O3 O2- 3 d 0.1510(19) 0.3020(38) 0.5990(16) 0.833 0 d
O4 O2- 3 d 0.8350(23) 0.6700(23) 0.7990(16) 0.833 0 d
O5 O2- 3 d 0.8420(57) 0.6840(28) 0.3930(24) 0.833 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
V3+ 3.000
O2- -2.000
