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#$Date: 2016-03-21 05:34:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178485 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/06/4030644.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_4030644
loop_
_publ_author_name
'Dussarrat, C.'
'Fompeyrine, J.'
'Darriet, J.'
_publ_section_title
;
 Ba5Ru2O10 : A new structural model resulting from the stacking of [BaO3]
 and [Ba2O] mixed layers. Structural relationships to the hexagonal
 perovskite-type structures
;
_journal_name_full
'European Journal of Solid State and Inorganic Chemistry'
_journal_page_first              289
_journal_page_last               300
_journal_volume                  31
_journal_year                    1994
_chemical_formula_sum            'Ba5 O10 Ru2'
_chemical_formula_weight         1048.79
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.958(2)
_cell_length_b                   5.958(2)
_cell_length_c                   18.045(3)
_cell_volume                     554.7(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    157.777
_exptl_crystal_density_diffrn    6.28
_exptl_crystal_density_meas      6.26
_exptl_crystal_F_000             896
_pd_proc_ls_prof_R_factor        0.0827
_pd_proc_ls_prof_wR_expected     0.0732
_pd_proc_ls_prof_wR_factor       0.116
_refine_ls_R_I_factor            0.0476
_cod_data_source_file            EJSSIC-1994-31-289-300.cif
_cod_data_source_block           Ba5Ru2O10
_cod_depositor_comments
;
Rietveld refinement
;
_cod_original_cell_volume        554.7(4)
_cod_database_code               4030644
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x-y,x,1/2+z
3 -y,x-y,z
4 -x,-y,1/2+z
5 -x+y,-x,z
6 y,-x+y,1/2+z
7 -y,-x,1/2-z
8 x-y,-y,-z
9 x,x-y,1/2-z
10 y,x,-z
11 -x+y,y,1/2-z
12 -x,-x+y,-z
13 -x,-y,-z
14 -x+y,-x,1/2-z
15 y,-x+y,-z
16 x,y,1/2-z
17 x-y,x,-z
18 -y,x-y,1/2-z
19 y,x,1/2+z
20 -x+y,y,z
21 -x,-x+y,1/2+z
22 -y,-x,z
23 x-y,-y,1/2+z
24 x,x-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ru Ru Uiso 0.33333 0.66667 0.67420(10) 1.000 0.0001(6)
O1 O Uiso 0.186(2) 0.373(2) 0.75000 1.000 0.0072(18)
O2 O Uiso 0.4834(18) 0.9668(18) 0.6176(6) 1.000 0.0072(18)
P3 O Uiso 0.00000 0.00000 0.00000 1.000 0.0072(18)
Ba1 Ba Uiso 0.00000 0.00000 0.13820(10) 1.000 0.0019(4)
Ba2 Ba Uiso 0.33333 0.66667 0.25000 1.000 0.0038(6)
Ba3 Ba Uiso 0.33333 0.66667 0.01580(10) 1.000 0.0110(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru O2 171.3(4) . . yes
O1 Ru O1 80.1(5) . 3_665 yes
O1 Ru O2 93.4(5) . 3_665 yes
O1 Ru O1 80.0(4) . 5_565 yes
O1 Ru O2 93.5(4) . 5_565 yes
Ru Ru O1 47.9(2) 7_666 . yes
O1 Ru O2 93.3(5) 3_665 . yes
O2 Ru O2 92.5(6) . 3_665 yes
O1 Ru O2 93.3(4) 5_565 . yes
O2 Ru O2 92.6(5) . 5_565 yes
Ru Ru O2 123.4(3) 7_666 . yes
O1 Ru O2 171.3(5) 3_665 3_665 yes
O1 Ru O1 80.0(5) 3_665 5_565 yes
O1 Ru O2 93.5(6) 3_665 5_565 yes
Ru Ru O1 47.9(3) 7_666 3_665 yes
O1 Ru O2 93.3(6) 5_565 3_665 yes
O2 Ru O2 92.6(6) 3_665 5_565 yes
Ru Ru O2 123.4(4) 7_666 3_665 yes
O1 Ru O2 171.5(5) 5_565 5_565 yes
Ru Ru O1 48.0(3) 7_666 5_565 yes
Ru Ru O2 123.4(4) 7_666 5_565 yes
Ru O1 Ru 84.1(4) . 7_666 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru O1 2.041(8) . yes
Ru O2 1.855(10) . yes
Ru O1 2.041(11) 3_665 yes
Ru O2 1.855(13) 3_665 yes
Ru O1 2.045(13) 5_565 yes
Ru O2 1.853(15) 5_565 yes
Ru Ru 2.736(3) 7_666 yes
