The material structure described by MgMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. O(1) is bonded to three equivalent Mg(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.101
_cell_length_b   6.113
_cell_length_c   6.113
_cell_angle_alpha   90.004
_cell_angle_beta   120.059
_cell_angle_gamma   120.059
_symmetry_Int_Tables_number   1
_cell_volume   160.914
_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  0.000  0.001  1.000  1.0
  Mg  Mg1  1  0.500  0.501  0.500  1.0
  Mg  Mg2  1  0.000  0.501  1.000  1.0
  Mg  Mg3  1  0.500  0.501  1.000  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  1.000  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.489  0.735  0.244  1.0
  O  O9  1  0.011  0.256  0.245  1.0
  O  O10  1  0.489  0.255  0.244  1.0
  O  O11  1  0.011  0.256  0.765  1.0
  O  O12  1  0.989  0.745  0.755  1.0
  O  O13  1  0.511  0.266  0.755  1.0
  O  O14  1  0.989  0.745  0.234  1.0
  O  O15  1  0.511  0.746  0.755  1.0
[/CIF]
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The material structure described by MgMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. Mn(1) is bonded to six equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Mg(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. O(1) is bonded to three equivalent Mg(1) and three equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OMg3Mn3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_MgMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.101
_cell_length_b   6.113
_cell_length_c   6.113
_cell_angle_alpha   90.004
_cell_angle_beta   120.059
_cell_angle_gamma   120.059
_symmetry_Int_Tables_number   1
_cell_volume   160.914
_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  0.000  0.001  1.000  1.0
  Mg  Mg1  1  0.500  0.501  0.500  1.0
  Mg  Mg2  1  0.000  0.501  1.000  1.0
  Mg  Mg3  1  0.500  0.501  1.000  1.0
  Mn  Mn4  1  0.000  0.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  1.000  1.0
  Mn  Mn7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.489  0.735  0.244  1.0
  O  O9  1  0.011  0.256  0.245  1.0
  O  O10  1  0.489  0.255  0.244  1.0
  O  O11  1  0.011  0.256  0.765  1.0
  O  O12  1  0.989  0.745  0.755  1.0
  O  O13  1  0.511  0.266  0.755  1.0
  O  O14  1  0.989  0.745  0.234  1.0
  O  O15  1  0.511  0.746  0.755  1.0
[/CIF]
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