#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001621.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_1001621
_chemical_name_systematic          'Potassium titanium diphosphate (0.58/1/1)'
_chemical_formula_structural       'K0.58 Ti (P2 O7)'
_chemical_formula_sum              'K.58 O7 P2 Ti'
_publ_section_title
;
A mixed valent titanium diphosphate with an intersecting tunnel
structure K~0.~/5~8~TiP~2~O~7~
;
loop_
_publ_author_name
  'Leclaire, A'
  'Chardon'
  'Borel, M M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    109
_journal_year                      1994
_journal_page_first                83
_journal_page_last                 87
_cell_length_a                     17.85199(200)
_cell_length_b                     6.298(1)
_cell_length_c                     12.181(2)
_cell_angle_alpha                  90
_cell_angle_beta                   119.73(1)
_cell_angle_gamma                  90
_cell_volume                       1189.3
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ti3+   3.420
  P5+    5.000
  K1+    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+   8 f 0.36879(9) 0.1029(4) 0.2804(1) 1.  0 d
  P1    P5+    8 f 0.4133(1) 0.1114(5) 0.0463(2) 1.  0 d
  P2    P5+    8 f 0.1534(1) 0.1155(5) 0.1686(2) 1.  0 d
  K1    K1+    8 f 0.2701(4) 0.331(2) 0.5091(5) 0.5  0 d
  K2    K1+    4 e 0. 0.11(1) 0.25 0.08(1)  0 d
  O1    O2-    8 f 0.2443(4) 0.112(2) 0.1881(6) 1.  0 d
  O2    O2-    8 f 0.3593(4) -0.210(1) 0.2553(5) 1.  0 d
  O3    O2-    8 f 0.3648(4) 0.141(2) 0.1177(5) 1.  0 d
  O4    O2-    8 f 0.4931(4) 0.068(1) 0.3683(5) 1.  0 d
  O5    O2-    8 f 0.3775(4) 0.408(2) 0.3101(6) 1.  0 d
  O6    O2-    8 f 0.3688(4) 0.056(1) 0.4442(6) 1.  0 d
  O7    O2-    8 f 0.0923(4) 0.167(1) 0.0220(6) 1.  0 d
_refine_ls_R_factor_all            0.0522