#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/41/1004152.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_1004152
loop_
_publ_author_name
'Mentre, O'
'Abraham, F'
_publ_section_title
;
Synthesis, crystal structure, infrared characterization, and electrical
properties of the new Bi9 (V(1-x) P(x))2 Cl O18 series (0 <= x <= 1)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              34
_journal_page_last               45
_journal_paper_doi               10.1006/jssc.1997.7644
_journal_volume                  136
_journal_year                    1998
_chemical_formula_structural     'Bi9 V2 Cl O18'
_chemical_formula_sum            'Bi9 Cl O18 V2'
_chemical_name_systematic        'Bismuth vanadium chloride oxide'
_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                 93.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.671(2)
_cell_length_b                   5.463(1)
_cell_length_c                   14.792(3)
_cell_volume                     941.2
_refine_ls_R_factor_all          0.035
_cod_database_code               1004152
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
Bi1 Bi3+ 2 e 0.30514(6) 0.25 0.21706(5) 1. 0 d
Bi2 Bi3+ 2 e 0.54312(6) 0.25 0.65271(5) 1. 0 d
Bi3 Bi3+ 2 e 0.86075(6) 0.25 0.66356(5) 1. 0 d
Bi4 Bi3+ 2 e 0.95414(6) 0.25 0.15650(5) 1. 0 d
Bi5 Bi3+ 2 e 0.61437(6) 0.25 0.20042(6) 1. 0 d
Bi6 Bi3+ 2 e 0.26125(6) 0.25 0.47071(5) 1. 0 d
Bi7 Bi3+ 2 e 0.26166(6) 0.25 0.95538(5) 1. 0 d
Bi8 Bi3+ 2 e 0.96168(6) 0.25 0.41215(5) 1. 0 d
Bi9 Bi3+ 4 f 0.55723(8) 0.3057(2) 0.91299(8) 0.5 0 d
V1 V5+ 2 e 0.1984(2) 0.25 0.7196(2) 1. 0 d
V2 V5+ 2 e 0.8609(3) 0.25 0.9070(3) 1. 0 d
Cl1 Cl1- 2 e 0.5715(8) 0.25 0.4330(5) 1. 0 d
O1 O2- 4 f 0.5995(8) -0.003(2) 0.0861(7) 1. 0 d
O2 O2- 4 f 0.4538(7) -0.001(2) 0.2279(7) 1. 0 d
O3 O2- 4 f 0.2950(8) 0.505(2) 0.3599(7) 1. 0 d
O4 O2- 4 f 0.1047(8) 0.493(2) 0.4526(7) 1. 0 d
O5 O2- 2 e 0.3613(15) 0.25 0.0768(14) 1. 0 d
O6 O2- 2 e 0.7612(16) 0.25 0.8196(15) 1. 0 d
O7 O2- 4 f 0.1872(10) 0.004(3) 0.2101(9) 1. 0 d
O8 O2- 2 e 0.0466(15) 0.25 0.2814(13) 1. 0 d
O9 O2- 2 e 0.0975(17) 0.25 0.6333(15) 1. 0 d
O10 O2- 2 e 0.3311(16) 0.25 0.6865(15) 1. 0 d
O11 O2- 4 f 0.9880(18) 0.151(5) 0.8818(16) 0.5 0 d
O12 O2- 4 f 0.8725(18) 0.586(5) 0.9136(16) 0.5 0 d
O13 O2- 4 f 0.8109(20) 0.165(5) 1.0025(17) 0.5 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Bi3+ 3.000
V5+ 5.000
Cl1- -1.000
O2- -2.000
