The crystal structure described by MgMn3NiO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.899
_cell_length_c   5.935
_cell_angle_alpha   60.202
_cell_angle_beta   60.201
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   146.470
_cell_formula_units_Z   1
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  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.249  0.249  0.290  1.0
  O  O6  1  0.712  0.249  0.290  1.0
  O  O7  1  0.249  0.712  0.290  1.0
  O  O8  1  0.266  0.266  0.702  1.0
  O  O9  1  0.734  0.734  0.298  1.0
  O  O10  1  0.751  0.288  0.710  1.0
  O  O11  1  0.288  0.751  0.710  1.0
  O  O12  1  0.751  0.751  0.710  1.0
[/CIF]
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The crystal structure described by MgMn3NiO8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), two equivalent Mn(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MgMn3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   5.899
_cell_length_c   5.935
_cell_angle_alpha   60.202
_cell_angle_beta   60.201
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   146.470
_cell_formula_units_Z   1
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  0.000  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.249  0.249  0.290  1.0
  O  O6  1  0.712  0.249  0.290  1.0
  O  O7  1  0.249  0.712  0.290  1.0
  O  O8  1  0.266  0.266  0.702  1.0
  O  O9  1  0.734  0.734  0.298  1.0
  O  O10  1  0.751  0.288  0.710  1.0
  O  O11  1  0.288  0.751  0.710  1.0
  O  O12  1  0.751  0.751  0.710  1.0
[/CIF]
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