The material structure described by BaMnO3 crystallizes in the hexagonal P6_3cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form face-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_BaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.930
_cell_length_b   9.930
_cell_length_c   4.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   418.534
_cell_formula_units_Z   6
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  0.666  0.666  0.725  1.0
  Ba  Ba1  1  1.000  0.666  0.225  1.0
  Ba  Ba2  1  0.666  0.000  0.225  1.0
  Ba  Ba3  1  0.334  0.000  0.725  1.0
  Ba  Ba4  1  1.000  0.334  0.725  1.0
  Ba  Ba5  1  0.334  0.334  0.225  1.0
  Mn  Mn6  1  0.333  0.667  0.934  1.0
  Mn  Mn7  1  0.667  0.333  0.434  1.0
  Mn  Mn8  1  0.333  0.667  0.434  1.0
  Mn  Mn9  1  0.667  0.333  0.934  1.0
  Mn  Mn10  1  0.000  1.000  0.537  1.0
  Mn  Mn11  1  0.000  0.000  0.037  1.0
  O  O12  1  0.333  0.814  0.182  1.0
  O  O13  1  0.186  0.519  0.182  1.0
  O  O14  1  0.481  0.667  0.182  1.0
  O  O15  1  0.519  0.333  0.682  1.0
  O  O16  1  0.667  0.186  0.682  1.0
  O  O17  1  0.814  0.481  0.682  1.0
  O  O18  1  0.333  0.519  0.682  1.0
  O  O19  1  0.814  0.333  0.182  1.0
  O  O20  1  0.519  0.186  0.182  1.0
  O  O21  1  0.481  0.814  0.682  1.0
  O  O22  1  0.186  0.667  0.682  1.0
  O  O23  1  0.667  0.481  0.182  1.0
  O  O24  1  1.000  0.147  0.289  1.0
  O  O25  1  0.853  0.000  0.789  1.0
  O  O26  1  0.147  0.147  0.789  1.0
  O  O27  1  0.853  0.853  0.289  1.0
  O  O28  1  0.147  0.000  0.289  1.0
  O  O29  1  0.000  0.853  0.789  1.0
[/CIF]
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The material structure described by BaMnO3 crystallizes in the hexagonal P6_3cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(1) atoms to form face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(2) atoms to form face-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_BaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.930
_cell_length_b   9.930
_cell_length_c   4.901
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   418.534
_cell_formula_units_Z   6
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  0.666  0.666  0.725  1.0
  Ba  Ba1  1  1.000  0.666  0.225  1.0
  Ba  Ba2  1  0.666  0.000  0.225  1.0
  Ba  Ba3  1  0.334  0.000  0.725  1.0
  Ba  Ba4  1  1.000  0.334  0.725  1.0
  Ba  Ba5  1  0.334  0.334  0.225  1.0
  Mn  Mn6  1  0.333  0.667  0.934  1.0
  Mn  Mn7  1  0.667  0.333  0.434  1.0
  Mn  Mn8  1  0.333  0.667  0.434  1.0
  Mn  Mn9  1  0.667  0.333  0.934  1.0
  Mn  Mn10  1  0.000  1.000  0.537  1.0
  Mn  Mn11  1  0.000  0.000  0.037  1.0
  O  O12  1  0.333  0.814  0.182  1.0
  O  O13  1  0.186  0.519  0.182  1.0
  O  O14  1  0.481  0.667  0.182  1.0
  O  O15  1  0.519  0.333  0.682  1.0
  O  O16  1  0.667  0.186  0.682  1.0
  O  O17  1  0.814  0.481  0.682  1.0
  O  O18  1  0.333  0.519  0.682  1.0
  O  O19  1  0.814  0.333  0.182  1.0
  O  O20  1  0.519  0.186  0.182  1.0
  O  O21  1  0.481  0.814  0.682  1.0
  O  O22  1  0.186  0.667  0.682  1.0
  O  O23  1  0.667  0.481  0.182  1.0
  O  O24  1  1.000  0.147  0.289  1.0
  O  O25  1  0.853  0.000  0.789  1.0
  O  O26  1  0.147  0.147  0.789  1.0
  O  O27  1  0.853  0.853  0.289  1.0
  O  O28  1  0.147  0.000  0.289  1.0
  O  O29  1  0.000  0.853  0.789  1.0
[/CIF]
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