#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1001107.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_1001107
_chemical_name_systematic          'Tripotassium pentatitanium tantalum oxide'
_chemical_formula_structural       'K3 Ti5 Ta O14'
_chemical_formula_sum              'K3 O14 Ta Ti5'
_publ_section_title
;
Layer Structure: The Oxides A~3~ Ti~5~ M O~14~
;
loop_
_publ_author_name
  'Hervieu, M'
  'Rebbah, A'
  'Desgardin, G'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    35
_journal_year                      1980
_journal_page_first                200
_journal_page_last                 206
_cell_length_a                     18.363(2)
_cell_length_b                     3.791(1)
_cell_length_c                     9.174(1)
_cell_angle_alpha                  90
_cell_angle_beta                   101.28(1)
_cell_angle_gamma                  90
_cell_volume                       626.3
_cell_formula_units_Z              2
_exptl_crystal_density_meas        3.95
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Ti4+   4.000
  Ta5+   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 i -0.010(2) 0. 0.054(4) 0.5  0 d
  K2    K1+    4 i 0.0806(6) 0. 0.623(2) 1.  0 d
  Ti1   Ti4+   4 i 0.6253(3) 0. 0.321(1) 0.6  0 d
  Ta1   Ta5+   4 i 0.6253(3) 0. 0.321(1) 0.4  0 d
  Ti2   Ti4+   4 i 0.6784(6) 0. 0.020(2) 0.95  0 d
  Ta2   Ta5+   4 i 0.6784(6) 0. 0.20(2) 0.05  0 d
  Ti3   Ti4+   4 i 0.7310(6) 0. 0.716(1) 0.95  0 d
  Ta3   Ta5+   4 i 0.7310(6) 0. 0.716(1) 0.05  0 d
  O1    O2-    4 i 0.528(2) 0. 0.387(4) 1.  0 d
  O2    O2-    4 i 0.600(1) 0. 0.104(3) 1.  0 d
  O3    O2-    4 i 0.651(1) 0. 0.801(4) 1.  0 d
  O4    O2-    4 i 0.683(1) 0. 0.524(4) 1.  0 d
  O5    O2-    4 i 0.741(1) 0. 0.250(3) 1.  0 d
  O6    O2-    4 i 0.794(1) 0. 0.981(4) 1.  0 d
  O7    O2-    4 i 0.848(1) 0. 0.661(4) 1.  0 d
_refine_ls_R_factor_all            0.07