#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2002742.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_2002742
_chemical_name_systematic
;
Barium titanium ruthenium oxide (3/2.4/0.6/9)
;
_chemical_formula_structural       'Ba3 Ti2.4 Ru0.6 O9'
_chemical_formula_sum              'Ba3 O9 Ru.6 Ti2.4'
_publ_section_title
;
Einkristall-Roentgenstrukturanalyse von Ba3 Ce(IV) Ru(IV)2O9, Ba3
Ln(III) Ru(IV/V)2O9 (Ln=Sm, Dy, Er)und Ba3 Ti2.4 Ru0.6 O9
;
loop_
_publ_author_name
  'Mueller-Buschbaum, Hk'
  'Mertens, B'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    51
_journal_year                      1996
_journal_page_first                79
_journal_page_last                 84
_cell_length_a                     5.7265(6)
_cell_length_b                     5.7265(6)
_cell_length_c                     14.0057(12)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       397.8
_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
  Ti4+   4.000
  Ru4+   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 b 0. 0. 0.25 1.  0 d
  Ba2   Ba2+   4 f 0.3333 0.6667 0.90433(4) 1.  0 d
  Ti1   Ti4+   2 a 0. 0. 0. 0.924(7)  0 d
  Ru1   Ru4+   2 a 0. 0. 0. 0.075(7)  0 d
  Ti2   Ti4+   4 f 0.3333 0.6667 0.15536(8) 0.722(5)  0 d
  Ru2   Ru4+   4 f 0.3333 0.6667 0.15536(8) 0.277(5)  0 d
  O1    O2-    6 h 0.4845(5) 0.969(1) 0.25 1.  0 d
  O2    O2-   12 k 0.1646(5) 0.3293(11) 0.4190(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ba1   0.0098(2) 0.00490(9) 0. 0.0098(2) 0. 0.0054(3)
  Ba2   0.01009(12) 0.00505(6) 0. 0.01009(12) 0. 0.0066(2)
  Ti1   0.0098(5) 0.0049(3) 0. 0.0098(5) 0. 0.0043(8)
  Ru1   0.0098(5) 0.0049(3) 0. 0.0098(5) 0. 0.0043(8)
  Ti2   0.0091(3) 0.00455(15) 0. 0.0091(3) 0. 0.0086(5)
  Ru2   0.0091(3) 0.00455(15) 0. 0.0091(3) 0. 0.0086(5)
  O1    0.011(2) 0.0034(10) 0. 0.007(2) 0. 0.004(2)
  O2    0.0122(10) 0.0060(7) 0.0011(7) 0.0121(14) 0.0022(13) 0.0062(14)
_refine_ls_R_factor_all            0.0636