#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000472.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_1000472
_chemical_name_systematic
;
Pentasodium phyllo-triphosphato(V)divanadate(IV) hydrate
;
_chemical_formula_structural       'Na5 (P3 V2 O14) (H2 O)'
_chemical_formula_sum              'H2 Na5 O15 P3 V2'
_publ_section_title
;
Na5 V2 P3 O14 . H2 O, a tetravalent vanadium phosphate with alayer
structure and a pure pyramidal coordination of V(IV)
;
loop_
_publ_author_name
  'Benhamada, L'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Leblanc, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    96
_journal_year                      1992
_journal_page_first                390
_journal_page_last                 396
_cell_length_a                     6.3089(4)
_cell_length_b                     20.10379(80)
_cell_length_c                     5.1172(5)
_cell_angle_alpha                  90
_cell_angle_beta                   91.134(6)
_cell_angle_gamma                  90
_cell_volume                       648.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'C 1 m 1'
_symmetry_Int_Tables_number        8
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  P5+    5.000
  Na1+   1.000
  O2-   -2.000
  H1+    1.000
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
  V1    V4+    4 b 0.5 0.15103(9) 0.5 1.  0 d
  P1    P5+    4 b -0.0030(6) 0.1856(1) 0.5153(8) 1.  0 d
  P2    P5+    2 a 0.6507(7) 0. 0.558(1) 1.  0 d
  Na1   Na1+   4 b 0.832(1) 0.0858(3) 0.028(1) 1.  0 d
  Na2   Na1+   4 b 0.2546(9) 0.2401(3) -0.004(1) 1.  0 d
  Na3   Na1+   2 a 0.179(1) 0. 0.614(2) 1.  0 d
  O1    O2-    2 a 0.244(3) 0. 0.115(4) 1.  2 d
  O2    O2-    4 b -0.015(1) 0.1887(5) 0.224(2) 1.  0 d
  O3    O2-    4 b 0.501(1) 0.1542(4) 0.210(2) 1.  0 d
  O4    O2-    4 b 0.196(1) 0.1476(4) 0.622(2) 1.  0 d
  O5    O2-    4 b 0.502(1) 0.2441(4) 0.644(2) 1.  0 d
  O6    O2-    4 b 0.803(1) 0.1492(4) 0.634(2) 1.  0 d
  O7    O2-    4 b 0.503(1) 0.0599(4) 0.632(2) 1.  0 d
  O8    O2-    2 a 0.847(2) 0. 0.734(3) 1.  0 d
  O9    O2-    2 a 0.699(2) 0. 0.273(3) 1.  0 d
  H1    H1+    4 b -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.049
_cod_database_code 1000472