The compound described by MgCo3NiO8 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 distorted MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(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 Co(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 rectangular see-saw-like geometry to one Mg(1), two equivalent Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   5.958
_cell_angle_alpha   61.305
_cell_angle_beta   61.308
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   140.741
_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  0.500  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.249  0.248  0.793  1.0
  O  O6  1  0.710  0.249  0.792  1.0
  O  O7  1  0.249  0.710  0.792  1.0
  O  O8  1  0.732  0.732  0.803  1.0
  O  O9  1  0.268  0.268  0.197  1.0
  O  O10  1  0.751  0.290  0.208  1.0
  O  O11  1  0.290  0.751  0.208  1.0
  O  O12  1  0.751  0.752  0.207  1.0
[/CIF]
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The compound described by MgCo3NiO8 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 distorted MgO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with four equivalent Co(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 Co(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 rectangular see-saw-like geometry to one Mg(1), two equivalent Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.725
_cell_length_b   5.725
_cell_length_c   5.958
_cell_angle_alpha   61.305
_cell_angle_beta   61.308
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   140.741
_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  0.500  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.000  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.249  0.248  0.793  1.0
  O  O6  1  0.710  0.249  0.792  1.0
  O  O7  1  0.249  0.710  0.792  1.0
  O  O8  1  0.732  0.732  0.803  1.0
  O  O9  1  0.268  0.268  0.197  1.0
  O  O10  1  0.751  0.290  0.208  1.0
  O  O11  1  0.290  0.751  0.208  1.0
  O  O12  1  0.751  0.752  0.207  1.0
[/CIF]
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