#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001385.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_1001385
_chemical_name_systematic          'Sodium titanium(III) diphosphate - $-beta'
_chemical_formula_structural       'Na Ti P2 O7'
_chemical_formula_sum              'Na O7 P2 Ti'
_publ_section_title
;
Two forms of sodium titanium(III) diphosphate: $-alpha-Na Ti P~2~ O~7~
closely related to $-beta-Cristobalite and $-beta-Na Ti P~2~ O~7~
isotypic with Na Fe P~2~ O~7~
;
loop_
_publ_author_name
  'Leclaire, A'
  'Benmoussa, A'
  'Borel, M M'
  'Grandin, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    77
_journal_year                      1988
_journal_page_first                299
_journal_page_last                 305
_cell_length_a                     7.394(1)
_cell_length_b                     7.936(3)
_cell_length_c                     9.726(3)
_cell_angle_alpha                  90
_cell_angle_beta                   111.85(2)
_cell_angle_gamma                  90
_cell_volume                       529.7
_cell_formula_units_Z              4
_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
  Ti3+   3.000
  P5+    5.000
  Na1+   1.000
  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
  Ti1   Ti3+   4 e 0.26076(9) 0.00861(8) 0.24891(7) 1.  0 d
  P1    P5+    4 e 0.0719(1) 0.2547(1) 0.4556(1) 1.  0 d
  P2    P5+    4 e -0.3269(1) 0.2127(1) 0.4547(1) 1.  0 d
  Na1   Na1+   4 e 0.2841(3) 0.4788(3) 0.2918(3) 1.  0 d
  O1    O2-    4 e 0.5355(4) 0.0863(4) 0.3529(3) 1.  0 d
  O2    O2-    4 e 0.3063(4) -0.2014(4) 0.3849(3) 1.  0 d
  O3    O2-    4 e 0.1755(4) 0.1357(4) 0.3917(3) 1.  0 d
  O4    O2-    4 e -0.0130(4) -0.0838(4) 0.1343(3) 1.  0 d
  O5    O2-    4 e 0.1854(4) 0.2159(4) 0.1192(3) 1.  0 d
  O6    O2-    4 e 0.3685(4) -0.1084(4) 0.1024(3) 1.  0 d
  O7    O2-    4 e -0.1249(4) 0.1566(4) 0.4405(3) 1.  0 d
_refine_ls_R_factor_all            0.044
_cod_database_code 1001385