#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004148.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_1004148
_chemical_name_systematic          'Lead vanadium oxide (0.3/2/5) - $-beta'
_chemical_formula_structural       'Pb0.304 V2 O5'
_chemical_formula_sum            'O5 Pb0.304 V2'
_[local]_cod_chemical_formula_sum_orig 'O5 Pb.304 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                     7.288(5)
_cell_length_c                     10.123(6)
_cell_angle_alpha                  90
_cell_angle_beta                   109.29(1)
_cell_angle_gamma                  90
_cell_volume                       1077.8
_cell_formula_units_Z              12
_symmetry_space_group_name_H-M     'P 1 21/m 1'
_symmetry_Int_Tables_number        11
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,-z'
  '-x,-y,-z'
  'x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  V5+    4.696
  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 f 0.5040(1) 0.0032(1) 0.3948(2) 0.466(4)  0 d
  Pb2   Pb2+   2 e 0.00453(7) 0.75 0.3944(1) 0.892(5)  0 d
  V1    V5+    4 f 0.8314(3) 0.5012(2) 0.0964(5) 1.  0 d
  V2    V5+    2 e 0.3391(3) 0.75 0.1008(5) 1.  0 d
  V3    V5+    2 e 0.3381(3) 0.25 0.0984(5) 1.  0 d
  V4    V5+    4 f 0.6115(2) 0.4992(2) 0.1112(3) 1.  0 d
  V5    V5+    2 e 0.1213(3) 0.75 0.1155(4) 1.  0 d
  V6    V5+    2 e 0.1259(2) 0.25 0.1260(4) 1.  0 d
  V7    V5+    4 f 0.7800(3) 0.5017(2) 0.4036(4) 1.  0 d
  V8    V5+    2 e 0.2874(3) 0.75 0.4112(5) 1.  0 d
  V9    V5+    2 e 0.2906(3) 0.25 0.4144(4) 1.  0 d
  O1    O2-    2 e -0.0002(8) 0.25 -0.005(1) 1.  0 d
  O2    O2-    2 b 0.5 0. 0. 1.  0 d
  O3    O2-    4 f 0.315(1) 0.001(1) 0.054(2) 1.  0 d
  O4    O2-    2 e 0.807(1) 0.75 0.046(2) 1.  0 d
  O5    O2-    2 e 0.815(1) 0.25 0.045(2) 1.  0 d
  O6    O2-    4 f 0.130(1) 0.003(1) 0.075(2) 1.  0 d
  O7    O2-    2 e 0.637(1) 0.75 0.080(2) 1.  0 d
  O8    O2-    2 e 0.637(1) 0.25 0.079(2) 1.  0 d
  O9    O2-    4 f 0.939(1) -0.010(1) 0.217(2) 1.  0 d
  O10   O2-    2 e 0.432(2) 0.75 0.215(2) 1.  0 d
  O11   O2-    2 e 0.430(2) 0.25 0.215(2) 1.  0 d
  O12   O2-    4 f 0.760(1) 0.003(1) 0.222(2) 1.  0 d
  O13   O2-    2 e 0.267(1) 0.75 0.221(2) 1.  0 d
  O14   O2-    2 e 0.264(1) 0.25 0.222(2) 1.  0 d
  O15   O2-    4 f 0.614(1) 0.003(1) 0.278(2) 1.  0 d
  O16   O2-    2 e 0.108(1) 0.75 0.269(2) 1.  0 d
  O17   O2-    2 e 0.101(1) 0.25 0.265(2) 1.  0 d
  O18   O2-    4 f 0.251(1) .000(1) 0.423(2) 1.  0 d
  O19   O2-    2 e 0.756(1) 0.75 0.421(2) 1.  0 d
  O20   O2-    2 e 0.766(1) 0.25 0.431(2) 1.  0 d
  O21   O2-    4 f 0.892(1) 0.014(1) 0.468(2) 1.  0 d
  O22   O2-    2 e 0.395(1) 0.75 0.471(2) 1.  0 d
  O23   O2-    2 e 0.397(1) 0.25 0.472(2) 1.  0 d
_refine_ls_R_factor_all            0.047
_cod_database_code 1004148