#------------------------------------------------------------------------------
#$Date: 2012-02-28 13:14:52 +0100 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/10/1001081.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_1001081
_chemical_name_systematic          'Potassium titanium niobium oxide'
_chemical_formula_structural       'K Ti Nb O5'
_chemical_formula_sum              'K Nb O5 Ti'
_publ_section_title
;
Nonstoichiometric oxides with a layer structure: The compounds A~1-
x~(Ti~1-x~ M~1+x~) O~5~
;
loop_
_publ_author_name
  'Rebbah, A'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    31
_journal_year                      1980
_journal_page_first                321
_journal_page_last                 328
_cell_length_a                     6.447
_cell_length_b                     3.797
_cell_length_c                     18.431
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       451.2
_cell_formula_units_Z              4
_exptl_crystal_density_meas        3.83
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ti4+   4.000
  Nb5+   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
  K1    K1+    4 c 0.791(1) 0.25 0.8040(3) 1.  0 d
  Ti1   Ti4+   4 c 0.323(1) 0.25 0.0314(3) 0.75  0 d
  Ti2   Ti4+   4 c 0.764(1) 0.25 0.1112(2) 0.25  0 d
  Nb1   Nb5+   4 c 0.764(1) 0.25 0.1112(2) 0.75  0 d
  Nb2   Nb5+   4 c 0.323(1) 0.25 0.0314(3) 0.25  0 d
  O1    O2-    4 c 0.088(4) 0.25 0.078(1) 1.  0 d
  O2    O2-    4 c 0.668(3) 0.25 0.002(1) 1.  0 d
  O3    O2-    4 c 0.464(3) 0.25 0.119(1) 1.  0 d
  O4    O2-    4 c 0.828(3) 0.25 0.207(1) 1.  0 d
  O5    O2-    4 c 0.234(5) 0.25 0.923(1) 1.  0 d
_refine_ls_R_factor_all            0.064
_cod_database_code 1001081