#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/1/1006066.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_1006066
_chemical_name_systematic          'Barium cobalt titanium oxide (1/6/6/19)'
_chemical_formula_structural       'Ba (Co6.01 Ti5.99) O19'
_chemical_formula_sum              'Ba Co6.01 O19 Ti5.99'
_publ_section_title
;
The solid solution BaFe~12-2x~Co~x~Ti~x~O~19~ (0<x<6): cationic
distribution by neutron diffraction
;
loop_
_publ_author_name
  'Cabanas, M V'
  'Gonzalez-Calbet, J M'
  'Rodriguez-Carvajal, J'
  'Vallet-Regi, M'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    111
_journal_year                      1994
_journal_page_first                229
_journal_page_last                 237
_cell_length_a                     5.9174(8)
_cell_length_b                     5.9174(8)
_cell_length_c                     23.368(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       708.6
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m m c'
_symmetry_Int_Tables_number        194
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-x,1/2-z'
  '-y,-x,1/2-z'
  'y-x,y,1/2-z'
  'x,x-y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Co2+   2.000
  Ti4+   4.000
  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
  Ba1   Ba2+   2 d 0.6667 0.3333 0.25 1.  0 d
  Co1   Co2+   2 a 0. 0. 0. 0.17(2)  0 d
  Ti1   Ti4+   2 a 0. 0. 0. 0.83(2)  0 d
  Co2   Co2+   4 f 0.3333 0.6667 0.0251(5) 1.  0 d
  Co3   Co2+   4 f 0.3333 0.6667 0.1912(5) 0.17(2)  0 d
  Ti2   Ti4+   4 f 0.3333 0.6667 0.1912(5) 0.83(2)  0 d
  Co4   Co2+   4 e 0. 0. 0.2540(23) 0.40(1)  0 d
  Ti3   Ti4+   4 e 0. 0. 0.2540(23) 0.10(1)  0 d
  Co5   Co2+  12 k 0.173(4) 0.346(8) 0.8918(6) 0.450(5)  0 d
  Ti4   Ti4+  12 k 0.173(4) 0.346(8) 0.8918(6) 0.550(5)  0 d
  O1    O2-    4 e 0. 0. 0.1508(2) 1.  0 d
  O2    O2-    4 f 0.3333 0.6667 -0.0581(2) 1.  0 d
  O3    O2-    6 h 0.1873(8) 0.3746(16) 0.25 1.  0 d
  O4    O2-   12 k 0.1498(5) 0.2996(10) 0.0524(1) 1.  0 d
  O5    O2-   12 k 0.5000(8) .0000(16) 0.1506(1) 1.  0 d
_refine_ls_R_factor_all            0.048
_cod_database_code 1006066