The structure described by MgCo2NiO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-18°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. Ni(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 12°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Ni(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OMg2CoNi2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OMg2CoNi2 square pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent 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(2), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCo2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   2.883
_cell_length_c   5.985
_cell_angle_alpha   89.999
_cell_angle_beta   103.476
_cell_angle_gamma   76.480
_symmetry_Int_Tables_number   1
_cell_volume   105.092
_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  0.349  0.322  0.856  1.0
  Co  Co1  1  0.002  0.993  0.032  1.0
  Co  Co2  1  0.696  0.658  0.682  1.0
  Ni  Ni3  1  0.350  0.325  0.357  1.0
  O  O4  1  0.016  0.500  0.230  1.0
  O  O5  1  0.385  0.800  0.618  1.0
  O  O6  1  0.695  0.156  0.898  1.0
  O  O7  1  0.314  0.844  0.094  1.0
  O  O8  1  0.683  0.143  0.484  1.0
  O  O9  1  0.002  0.494  0.814  1.0
[/CIF]
.
The structure described by MgCo2NiO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(4) atoms to form MgO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles range from 12-18°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 18°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 17°. Ni(1) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 12°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Co(1) and one Ni(1) atom. In the second O site, O(2) is bonded to two equivalent Mg(1), one Co(2), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OMg2CoNi2 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1), one Co(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OMg2CoNi2 square pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent 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(2), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_MgCo2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   2.883
_cell_length_c   5.985
_cell_angle_alpha   89.999
_cell_angle_beta   103.476
_cell_angle_gamma   76.480
_symmetry_Int_Tables_number   1
_cell_volume   105.092
_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  0.349  0.322  0.856  1.0
  Co  Co1  1  0.002  0.993  0.032  1.0
  Co  Co2  1  0.696  0.658  0.682  1.0
  Ni  Ni3  1  0.350  0.325  0.357  1.0
  O  O4  1  0.016  0.500  0.230  1.0
  O  O5  1  0.385  0.800  0.618  1.0
  O  O6  1  0.695  0.156  0.898  1.0
  O  O7  1  0.314  0.844  0.094  1.0
  O  O8  1  0.683  0.143  0.484  1.0
  O  O9  1  0.002  0.494  0.814  1.0
[/CIF]
.