#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001197.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_1001197
_chemical_name_systematic          'Potassium copper tantalate'
_chemical_formula_structural       'K Cu Ta3 O9'
_chemical_formula_sum              'Cu K O9 Ta3'
_publ_section_title
;
A Pentagonal Tunnel Structure with Copper in Square Planar
Coordination: The Oxides K Cu Nb~3~ O~9~ and K Cu Ta~3~
O~9~
;
loop_
_publ_author_name
  'Groult, D'
  'Hervieu, M'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    53
_journal_year                      1984
_journal_page_first                184
_journal_page_last                 192
_cell_length_a                     8.862(8)
_cell_length_b                     10.187(10)
_cell_length_c                     7.638(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       689.5
_cell_formula_units_Z              4
_exptl_crystal_density_meas        7.62(6)
_symmetry_space_group_name_H-M     'P n c 2'
_symmetry_Int_Tables_number        30
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,z'
  '-x,1/2+y,1/2+z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Cu2+   2.000
  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 c 0.081(4) 0.259(6) 0.255(9) 1.  0 d
  Cu1   Cu2+   2 b 0.5 0. 0.252(8) 1.  0 d
  Cu2   Cu2+   2 b 0.5 0. 0.752(4) 1.  0 d
  Ta1   Ta5+   4 c 0.4292(11) 0.252(5) -0.003(8) 1.  0 d
  Ta2   Ta5+   4 c 0.8021(15) 0.4360(11) -0.018(5) 1.  0 d
  Ta3   Ta5+   4 c 0.7991(15) 0.0613(11) -0.012(9) 1.  0 d
  O1    O2-    2 a 0. 0. 0. 1.  0 d
  O2    O2-    2 a 0. 0. 0.5 1.  0 d
  O3    O2-    4 c 0.260(8) 0.118(8) -0.031(9) 1.  0 d
  O4    O2-    4 c 0.259(8) 0.403(8) 0.061(8) 1.  0 d
  O5    O2-    4 c 0.575(7) 0.384(8) 0.058(9) 1.  0 d
  O6    O2-    4 c 0.576(8) 0.392(7) 0.461(8) 1.  0 d
  O7    O2-    4 c 0.875(8) 0.253(8) 0.006(9) 1.  0 d
  O8    O2-    4 c 0.406(8) 0.186(8) 0.258(9) 1.  0 d
  O9    O2-    4 c 0.171(9) 0.589(10) 0.249(8) 1.  0 d
  O10   O2-    4 c 0.271(9) 0.540(11) 0.757(9) 1.  0 d
_refine_ls_R_factor_all            0.067
_cod_database_code 1001197