#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004147.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_1004147
_chemical_name_systematic          'Lead vanadium oxide (0.3/2/5) - $-beta'
_chemical_formula_structural       'Pb0.3 V2 O5'
_chemical_formula_sum            'O5 Pb0.3 V2'
_[local]_cod_chemical_formula_sum_orig 'O5 Pb.3 V2'
_publ_section_title
;
Bidimensional cationic ordering and thermal dependence in $-beta- Pb(x)
V2 O5 bronzes
;
loop_
_publ_author_name
  'Mentre, O'
  'Huve, M'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    145
_journal_year                      1999
_journal_page_first                186
_journal_page_last                 196
_cell_length_a                     15.478(10)
_cell_length_b                     3.644(5)
_cell_length_c                     10.123(6)
_cell_angle_alpha                  90
_cell_angle_beta                   109.29(1)
_cell_angle_gamma                  90
_cell_volume                       538.9
_cell_formula_units_Z              6
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  V5+    4.700
  O2-   -2.000
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
  Pb1   Pb2+   4 i 0.00433(4) 0. 0.39454(6) 0.451(2)  0 d
  V1    V5+    4 i 0.33531(7) 0. 0.0982(1) 1.  0 d
  V2    V5+    4 i 0.11721(8) 0. 0.1157(1) 1.  0 d
  V3    V5+    4 i 0.28448(7) 0. 0.4081(1) 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    4 i 0.8133(3) 0. 0.0504(4) 1.  0 d
  O3    O2-    4 i 0.6337(3) 0. 0.0776(4) 1.  0 d
  O4    O2-    4 i 0.4351(3) 0. 0.2161(4) 1.  0 d
  O5    O2-    4 i 0.2629(3) 0. 0.2219(4) 1.  0 d
  O6    O2-    4 i 0.1096(3) 0. 0.2728(5) 1.  0 d
  O7    O2-    4 i 0.7564(3) 0. 0.4245(5) 1.  0 d
  O8    O2-    4 i 0.3944(3) 0. 0.4699(5) 1.  0 d
_refine_ls_R_factor_all            0.047