#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/27/2002725.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_2002725
_chemical_name_systematic
;
Pentabarium ruthenium(IV) ruthenium(V) nonaoxide chloride
;
_chemical_formula_structural       'Ba5 Ru2 O9 Cl'
_chemical_formula_sum              'Ba5 Cl O9 Ru2'
_publ_section_title
;
Ein neuer Strukturtyp eines Halogenoxoruthenats mit geordneter Ru(IV)-
Ru(V)-Verteilung: Ba5 Ru2 O9 Cl
;
loop_
_publ_author_name
  'Rath, M'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_volume                    209
_journal_year                      1994
_journal_page_first                239
_journal_page_last                 243
_cell_length_a                     5.932(2)
_cell_length_b                     10.275(1)
_cell_length_c                     18.01797(200)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1098.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c 21'
_symmetry_Int_Tables_number        36
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,z'
  '-x,-y,1/2+z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,z'
  '1/2-x,1/2-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ru5+   5.000
  Ru4+   4.000
  Ba2+   2.000
  O2-   -2.000
  Cl1-  -1.000
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
  Ru1   Ru5+   4 a 0. 0.1641(3) 0.6748(2) 1.  0 d
  Ru2   Ru4+   4 a 0. 0.1691(3) 0.8281(2) 1.  0 d
  Ba1   Ba2+   4 a 0. 0.1668(2) 0.2519(3) 1.  0 d
  Ba2   Ba2+   4 a 0. 0.4989(3) 0.6409(2) 1.  0 d
  Ba3   Ba2+   4 a 0. 0.4993(2) 0.3644(2) 1.  0 d
  Ba4   Ba2+   4 a 0. 0.1685(8) 0.0142(3) 1.  0 d
  Ba5   Ba2+   4 a 0. 0.1665(4) 0.4855(2) 1.  0 d
  O1    O2-    8 b 0.225(2) 0.092(1) 0.750(2) 1.  0 d
  O2    O2-    4 a 0. 0.316(2) 0.749(3) 1.  0 d
  O3    O2-    8 b 0.233(4) 0.243(2) 0.626(1) 1.  0 d
  O4    O2-    4 a 0. 0.989(3) 0.125(2) 1.  0 d
  O5    O2-    4 a 0. 0.015(3) 0.892(2) 1.  0 d
  O6    O2-    8 b 0.2768(4) 0.246(2) 0.890(1) 1.  0 d
  Cl1   Cl1-   4 a 0. 0.432(15) 0.508(9) 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
  Ru1   0.002(1) 0. 0. 0.001(1) 0.002(1) 0.005(1)
  Ru2   0.003(1) 0. 0. 0.003(1) 0.002(1) 0.009(1)
  Ba1   0.009(1) 0. 0. 0.009(1) -0.001(1) 0.016(1)
  Ba2   0.006(1) 0. 0. 0.013(1) -0.002(1) 0.016(1)
  Ba3   0.015(1) 0. 0. 0.008(1) 0.001(1) 0.011(1)
  Ba4   0.017(6) 0. 0. 0.018(5) -0.004(4) 0.021(2)
  Ba5   0.028(1) 0. 0. 0.029(1) .000(1) 0.007(1)
  Cl1   0.043(45) 0. 0. 0.030(11) -0.017(86) 0.011(10)
_refine_ls_R_factor_all            0.069
_cod_database_code 2002725
_journal_paper_doi 10.1016/0925-8388(94)91106-1