data_2002455
_chemical_name_systematic
;
Barium iridium manganese oxide (9/3.2/5.8/27)
;
_chemical_formula_structural       'Ba9 Ir3.2 Mn5.8 O27'
_chemical_formula_sum              'Ba9 Ir3.2 Mn5.8 O27'
_publ_section_title
;
Ba9 Ir(9-x) Mn(x) O27 (x= 5.8) - Ein neuer Stoff mit rhomboedrischer 9L-
Perowskit-Stapelvariante
;
loop_
_publ_author_name
  'Lang, C'
  'Mueller-Buschbaum, Hk'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_volume                    157
_journal_year                      1990
_journal_page_first                301
_journal_page_last                 306
_cell_length_a                     5.709(1)
_cell_length_b                     5.709(1)
_cell_length_c                     21.31898(1100)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       601.8
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'R -3 m H'
_symmetry_Int_Tables_number        166
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'x,x-y,z'
  'y-x,y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  'y,x,-z'
  '-x,y-x,-z'
  'x-y,-y,-z'
  '1/3+x,2/3+y,2/3+z'
  '2/3+x,1/3+y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  '2/3-y,1/3-x,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x,2/3-y,2/3-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '2/3+x-y,1/3-y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ir3+   3.000
  Mn5+   4.550
  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+   3 a 0. 0. 0. 1.  0 d
  Ba2   Ba2+   6 c 0. 0. 0.2189(1) 1.  0 d
  Ir1   Ir3+   3 b 0. 0. 0.5 0.267  0 d
  Mn1   Mn5+   3 b 0. 0. 0.5 0.733  0 d
  Ir2   Ir3+   6 c 0. 0. 0.3830(1) 0.4  0 d
  Mn2   Mn5+   6 c 0. 0. 0.3830(1) 0.6  0 d
  O1    O2-   18 h 0.151(1) 0.849(1) 0.5584(4) 1.  0 d
  O2    O2-    9 e 0.5 0. 0. 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   0.0077(3) 0.0038(2) 0. 0.0077(3) 0. 0.0121(5)
  Ba2   0.0074(2) 0.0037(1) 0. 0.0074(2) 0. 0.0103(4)
  Ir1   0.0058(5) 0.0029(2) 0. 0.0058(5) 0. 0.0076(7)
  Mn1   0.0058(5) 0.0029(2) 0. 0.0058(5) 0. 0.0076(7)
  Ir2   0.0055(3) 0.0028(1) 0. 0.0055(3) 0. 0.0066(4)
  Mn2   0.0055(3) 0.0028(1) 0. 0.0055(3) 0. 0.0066(4)
  O1    0.010(2) 0.007(3) 0.009(6) 0.010(2) -0.009(6) 0.015(3)
  O2    0.016(4) 0.007(2) 0.003(2) 0.013(5) 0.007(4) 0.016(4)
_refine_ls_R_factor_all            0.063