#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1004119.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_1004119
_chemical_name_systematic          'Lead vanadium oxide (1.32/8.35/16)'
_chemical_formula_structural       'Pb1.32 V8.35 O16'
_chemical_formula_sum              'O16 Pb1.32 V8.35'
_publ_section_title
;
New mixed valence compounds in the Pb - V - O system: synthesis and
crystal structure of hollandite-related Pb1.32 V8.35 O16.7 and R-type
hexagonal ferrite Pb V6 O11
;
loop_
_publ_author_name
  'Mentre, O'
  'Abraham, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    125
_journal_year                      1996
_journal_page_first                91
_journal_page_last                 101
_cell_length_a                     10.108(3)
_cell_length_b                     9.887(3)
_cell_length_c                     2.903(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90.84
_cell_volume                       290.1
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'I 1 1 2/m'
_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,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Pb2+   2.000
  V4+    3.517
  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 g 0. 0. 0.230(1) 0.208(5)  0 d
  Pb2   Pb2+   4 i 0.530(1) 0.484(1) 0. 0.122(5)  0 d
  V1    V4+    4 i 0.3538(1) 0.1700(1) 0. 1.  0 d
  V2    V4+    4 i 0.8325(1) 0.3519(1) 0. 1.  0 d
  V3    V4+    4 i 0.9836(17) 0.123(2) 0. 0.087(7)  0 d
  O1    O2-    4 i 0.1569(5) 0.1945(6) 0. 1.  0 d
  O2    O2-    4 i 0.8002(5) 0.1518(6) 0. 1.  0 d
  O3    O2-    4 i 0.5393(6) 0.1739(6) 0. 1.  0 d
  O4    O2-    4 i 0.8413(5) 0.5390(6) 0. 1.  0 d
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
  Pb1   0.0367(17) 0.0009(8) 0. 0.025(1) 0. 0.010(1)
  Pb2   0.11(1) 0.073(6) 0. 0.109(8) 0. 0.08(1)
  V1    0.0099(6) 0.0006(4) 0. 0.0078(6) 0. 0.0061(6)
  V2    0.0104(7) -0.0017(5) 0. 0.0099(7) 0. 0.0051(6)
  V3    0.008(8) -0.006(6) 0. 0.02(1) 0. 0.001(7)
_refine_ls_R_factor_all            0.049
_cod_database_code 1004119