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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$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
loop_
_publ_author_name
'Rath, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein neuer Strukturtyp eines Halogenoxoruthenats mit geordneter Ru(IV)-
Ru(V)-Verteilung: Ba5 Ru2 O9 Cl
;
_journal_name_full               'Journal of Alloys Compd.'
_journal_page_first              239
_journal_page_last               243
_journal_paper_doi               10.1016/0925-8388(94)91106-1
_journal_volume                  209
_journal_year                    1994
_chemical_formula_structural     'Ba5 Ru2 O9 Cl'
_chemical_formula_sum            'Ba5 Cl O9 Ru2'
_chemical_name_systematic
;
Pentabarium ruthenium(IV) ruthenium(V) nonaoxide chloride
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.932(2)
_cell_length_b                   10.275(1)
_cell_length_c                   18.01797(200)
_cell_volume                     1098.2
_refine_ls_R_factor_all          0.069
_cod_database_code               2002725
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_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_type_symbol
_atom_type_oxidation_number
Ru5+ 5.000
Ru4+ 4.000
Ba2+ 2.000
O2- -2.000
Cl1- -1.000
