The material structure described by MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.808
_cell_length_c   5.884
_cell_angle_alpha   60.667
_cell_angle_beta   119.170
_cell_angle_gamma   120.963
_symmetry_Int_Tables_number   1
_cell_volume   140.729
_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  0.882  0.121  0.634  1.0
  Co  Co1  1  0.499  0.501  0.004  1.0
  Co  Co2  1  0.498  0.993  0.003  1.0
  Co  Co3  1  0.007  0.502  0.003  1.0
  Ni  Ni4  1  0.503  0.498  0.504  1.0
  O  O5  1  0.752  0.704  0.792  1.0
  O  O6  1  0.746  0.255  0.783  1.0
  O  O7  1  0.253  0.749  0.787  1.0
  O  O8  1  0.297  0.248  0.793  1.0
  O  O9  1  0.699  0.755  0.198  1.0
  O  O10  1  0.749  0.250  0.224  1.0
  O  O11  1  0.254  0.744  0.208  1.0
  O  O12  1  0.244  0.300  0.198  1.0
[/CIF]
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The material structure described by MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-66°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Co(1), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the second O site, O(2) is bonded to one Mg(1), one Co(2), one Co(3), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form a mixture of distorted corner and edge-sharing OMgCo2Ni tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Co(2), one Co(3), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(1), one Co(3), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.808
_cell_length_c   5.884
_cell_angle_alpha   60.667
_cell_angle_beta   119.170
_cell_angle_gamma   120.963
_symmetry_Int_Tables_number   1
_cell_volume   140.729
_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  0.882  0.121  0.634  1.0
  Co  Co1  1  0.499  0.501  0.004  1.0
  Co  Co2  1  0.498  0.993  0.003  1.0
  Co  Co3  1  0.007  0.502  0.003  1.0
  Ni  Ni4  1  0.503  0.498  0.504  1.0
  O  O5  1  0.752  0.704  0.792  1.0
  O  O6  1  0.746  0.255  0.783  1.0
  O  O7  1  0.253  0.749  0.787  1.0
  O  O8  1  0.297  0.248  0.793  1.0
  O  O9  1  0.699  0.755  0.198  1.0
  O  O10  1  0.749  0.250  0.224  1.0
  O  O11  1  0.254  0.744  0.208  1.0
  O  O12  1  0.244  0.300  0.198  1.0
[/CIF]
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