#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001681.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_1001681
_chemical_name_systematic          'Tantalum phosphorus pentoxide - $-beta'
_chemical_formula_structural       'Ta P O5'
_chemical_formula_sum              'O5 P Ta'
_publ_section_title
;
$-beta Nb P O5 and $-beta Ta P O5: Bronzoids, second members of the
monophosphate tungsten bronze series (P O2)4 (W O3)2M
;
loop_
_publ_author_name
  'Chahboun, H'
  'Groult, D'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    65
_journal_year                      1986
_journal_page_first                331
_journal_page_last                 342
_cell_length_a                     13.07(1)
_cell_length_b                     5.281(4)
_cell_length_c                     13.24(1)
_cell_angle_alpha                  90
_cell_angle_beta                   120.4
_cell_angle_gamma                  90
_cell_volume                       788.2
_cell_formula_units_Z              8
_exptl_crystal_density_meas        4.86
_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
  Ta5+   5.000
  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
  Ta1   Ta5+   4 e 0.4323(6) 0.248(1) 0.3007(9) 1.  0 d
  Ta2   Ta5+   4 e 0.9389(7) 0.249(1) 0.1327(7) 1.  0 d
  P1    P5+    4 e 0.150(2) 0.25 0.053(2) 1.  0 d
  P2    P5+    4 e 0.652(3) 0.25 0.084(2) 1.  0 d
  O1    O2-    4 e 0. 0. 0.25 1.  0 d
  O2    O2-    4 e 0.5 0.5 0.25 1.  0 d
  O3    O2-    4 e 0.878(5) 0. 0.016(6) 1.  0 d
  O4    O2-    4 e 0.878(6) 0.5 0.018(7) 1.  0 d
  O5    O2-    4 e 0.378(5) 0.5 0.377(8) 1.  0 d
  O6    O2-    4 e 0.377(5) 0. 0.377(7) 1.  0 d
  O7    O2-    4 e 0.787(5) 0.25 0.133(4) 1.  0 d
  O8    O2-    4 e 0.279(5) 0.25 0.154(4) 1.  0 d
  O9    O2-    4 e 0.597(5) 0.25 0.452(4) 1.  0 d
  O10   O2-    4 e 0.078(5) 0.25 0.117(5) 1.  0 d
_refine_ls_R_factor_all            0.075