The material described by MgMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OMg2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   5.228
_cell_length_c   7.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.231
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.018  0.935  0.750  1.0
  Mg  Mg1  1  0.482  0.435  0.750  1.0
  Mg  Mg2  1  0.518  0.565  0.250  1.0
  Mg  Mg3  1  0.982  0.065  0.250  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.127  0.443  0.250  1.0
  O  O9  1  0.187  0.193  0.566  1.0
  O  O10  1  0.187  0.193  0.934  1.0
  O  O11  1  0.313  0.693  0.566  1.0
  O  O12  1  0.313  0.693  0.934  1.0
  O  O13  1  0.373  0.943  0.250  1.0
  O  O14  1  0.627  0.057  0.750  1.0
  O  O15  1  0.687  0.307  0.066  1.0
  O  O16  1  0.687  0.307  0.434  1.0
  O  O17  1  0.813  0.807  0.066  1.0
  O  O18  1  0.813  0.807  0.434  1.0
  O  O19  1  0.873  0.557  0.750  1.0
[/CIF]
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The material described by MgMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 40-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1) and two equivalent Mn(1) atoms to form distorted corner-sharing OMg2Mn2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.008
_cell_length_b   5.228
_cell_length_c   7.304
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.231
_cell_formula_units_Z   4
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
  Mg  Mg0  1  0.018  0.935  0.750  1.0
  Mg  Mg1  1  0.482  0.435  0.750  1.0
  Mg  Mg2  1  0.518  0.565  0.250  1.0
  Mg  Mg3  1  0.982  0.065  0.250  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.127  0.443  0.250  1.0
  O  O9  1  0.187  0.193  0.566  1.0
  O  O10  1  0.187  0.193  0.934  1.0
  O  O11  1  0.313  0.693  0.566  1.0
  O  O12  1  0.313  0.693  0.934  1.0
  O  O13  1  0.373  0.943  0.250  1.0
  O  O14  1  0.627  0.057  0.750  1.0
  O  O15  1  0.687  0.307  0.066  1.0
  O  O16  1  0.687  0.307  0.434  1.0
  O  O17  1  0.813  0.807  0.066  1.0
  O  O18  1  0.813  0.807  0.434  1.0
  O  O19  1  0.873  0.557  0.750  1.0
[/CIF]
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