#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002858.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_2002858
loop_
_publ_author_name
'Neubacher, M'
'Mueller-Buschbaum, Hk'
_publ_section_title
;
Ein neues Oxoruthenat(IV): Ba4 Ru1.1 Mn1.9 O10 mit statistischer
Besetzung der M4+-Metallpositionen
;
_journal_name_full
;
Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften
(109,1978-)
;
_journal_page_first              635
_journal_page_last               640
_journal_volume                  121
_journal_year                    1990
_chemical_formula_structural     'Ba4 Ru1.075 Mn1.925 O10'
_chemical_formula_sum            'Ba4 Mn1.925 O10 Ru1.075'
_chemical_name_systematic
;
Barium ruthenium manganese oxide (4/1.1/1.9/10)
;
_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                   5.735(3)
_cell_length_b                   13.148(4)
_cell_length_c                   12.855(8)
_cell_volume                     969.3
_refine_ls_R_factor_all          0.061
_cod_database_code               2002858
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
Ba1 Ba2+ 4 a 0. 0.0074(6) 0.892(1) 1. 0 d
Ba2 Ba2+ 4 a 0. 0.7147(5) 0.857(1) 1. 0 d
Ba3 Ba2+ 4 a 0. 0.2150(8) 0.638(1) 1. 0 d
Ba4 Ba2+ 4 a 0. 0.5075(8) 0.613(1) 1. 0 d
Ru1 Ru4+ 4 a 0. 0.255(10) 0. 0.15 0 d
Mn1 Mn4+ 4 a 0. 0.255(10) 0. 0.85 0 d
Ru2 Ru4+ 4 a 0. 0.8818(9) 0.651(2) 0.325 0 d
Mn2 Mn4+ 4 a 0. 0.8818(9) 0.651(2) 0.675 0 d
Ru3 Ru4+ 4 a 0. 0.3707(8) 0.851(2) 0.6 0 d
Mn3 Mn4+ 4 a 0. 0.3707(8) 0.851(2) 0.4 0 d
O1 O2- 4 a 0. 0.208(4) 0.860(4) 1. 0 d
O2 O2- 8 b 0.230(5) 0.156(3) 0.034(3) 1. 0 d
O3 O2- 8 b 0.261(5) 0.373(2) 0.757(4) 1. 0 d
O4 O2- 8 b 0.220(4) 0.360(2) 0.965(3) 1. 0 d
O5 O2- 4 a 0. 0.027(3) 0.641(4) 1. 0 d
O6 O2- 4 a 0.5 0.009(3) 0.864(4) 1. 0 d
O7 O2- 4 a 0.5 0.227(2) 0.649(3) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ba2+ 2.000
Ru4+ 4.000
Mn4+ 4.000
O2- -2.000
