#------------------------------------------------------------------------------
#$Date: 2014-07-11 15:35:18 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/15/1001542.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_1001542
_chemical_name_systematic          'Barium divanadato(IV)diphosphate'
_chemical_formula_structural       'Ba (V2 P2 O10)'
_chemical_formula_sum              'Ba O10 P2 V2'
_publ_section_title
;
BaV~2~P~2~O~10~, a new tetravalent vanadium phosphate with a tunnel
structure
;
loop_
_publ_author_name
  'Grandin, A'
  'Chardon, J'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    99
_journal_year                      1992
_journal_page_first                297
_journal_page_last                 302
_cell_length_a                     5.2204(3)
_cell_length_b                     9.1702(7)
_cell_length_c                     16.3247(9)
_cell_angle_alpha                  90
_cell_angle_beta                   92.757(5)
_cell_angle_gamma                  90
_cell_volume                       780.6
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.93(6)
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  V4+    4.000
  P5+    5.000
  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
  Ba1   Ba2+   4 e 0.00266(3) 0.20027(2) 0.18004(1) 1.  0 d
  V1    V4+    4 e 0.11936(7) 0.81937(5) 0.06397(3) 1.  0 d
  V2    V4+    4 e 0.45604(8) 0.04678(5) 0.34292(3) 1.  0 d
  P1    P5+    4 e 0.3913(1) 0.29316(8) 0.02522(4) 1.  0 d
  P2    P5+    4 e 0.3826(1) 0.40559(7) 0.32798(4) 1.  0 d
  O1    O2-    4 e 0.1600(4) 0.6711(3) 0.1149(2) 1.  0 d
  O2    O2-    4 e 0.8462(3) 0.8087(3) -0.0244(1) 1.  0 d
  O3    O2-    4 e 0.8591(4) 0.9291(3) 0.1232(2) 1.  0 d
  O4    O2-    4 e 0.3531(4) 0.7907(3) -0.0267(1) 1.  0 d
  O5    O2-    4 e 0.3701(4) 0.9440(3) 0.1233(2) 1.  0 d
  O6    O2-    4 e 0.1927(4) -0.0234(3) 0.3055(2) 1.  0 d
  O7    O2-    4 e 0.3921(4) 0.2488(2) 0.2952(1) 1.  0 d
  O8    O2-    4 e 0.6551(4) 0.0132(3) 0.2440(1) 1.  0 d
  O9    O2-    4 e 0.6229(4) 0.8728(2) 0.3918(1) 1.  0 d
  O10   O2-    4 e 0.3646(4) 0.1072(3) 0.4514(1) 1.  0 d
_refine_ls_R_factor_all            0.031
_cod_database_code 1001542
_journal_paper_doi 10.1016/0022-4596(92)90317-O