The compound described by BaMnO3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with eight equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Mn(1)O6 octahedra. O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.882
_cell_length_b   5.721
_cell_length_c   5.721
_cell_angle_alpha   60.009
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.404
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.732  0.667  0.667  1.0
  Ba  Ba1  1  0.232  0.333  0.333  1.0
  Mn  Mn2  1  0.466  1.000  1.000  1.0
  Mn  Mn3  1  0.966  0.000  0.000  1.0
  O  O4  1  0.716  0.148  0.148  1.0
  O  O5  1  0.716  0.705  0.148  1.0
  O  O6  1  0.716  0.148  0.705  1.0
  O  O7  1  0.216  0.852  0.852  1.0
  O  O8  1  0.216  0.295  0.852  1.0
  O  O9  1  0.216  0.852  0.295  1.0
[/CIF]
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The compound described by BaMnO3 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with eight equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-14°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Mn(1)O6 octahedra. O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.882
_cell_length_b   5.721
_cell_length_c   5.721
_cell_angle_alpha   60.009
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.404
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.732  0.667  0.667  1.0
  Ba  Ba1  1  0.232  0.333  0.333  1.0
  Mn  Mn2  1  0.466  1.000  1.000  1.0
  Mn  Mn3  1  0.966  0.000  0.000  1.0
  O  O4  1  0.716  0.148  0.148  1.0
  O  O5  1  0.716  0.705  0.148  1.0
  O  O6  1  0.716  0.148  0.705  1.0
  O  O7  1  0.216  0.852  0.852  1.0
  O  O8  1  0.216  0.295  0.852  1.0
  O  O9  1  0.216  0.852  0.295  1.0
[/CIF]
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