The material structure described by MgCo2(NiO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-64°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-70°. In the second Co site, Co(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted CoO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Ni(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Ni(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Ni(2) atoms to form distorted OMgCoNi2 tetrahedra that share corners with four equivalent O(4)CoNi3 tetrahedra and edges with two equivalent O(3)MgCoNi2 tetrahedra. In the fourth O site, O(4) is bonded to one Co(2), one Ni(2), and two equivalent Ni(1) atoms to form OCoNi3 tetrahedra that share  a cornercorner with one O(4)CoNi3 tetrahedra, corners with four equivalent O(3)MgCoNi2 tetrahedra, and  an edgeedge with one O(4)CoNi3 tetrahedra. is represented by the CIF file [CIF]
data_MgCo2(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   5.944
_cell_length_c   6.139
_cell_angle_alpha   61.070
_cell_angle_beta   59.236
_cell_angle_gamma   61.029
_symmetry_Int_Tables_number   1
_cell_volume   159.931
_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  0.660  0.090  0.660  1.0
  Co  Co1  1  0.092  0.158  0.092  1.0
  Co  Co2  1  0.944  0.806  0.944  1.0
  Ni  Ni3  1  0.445  0.030  0.443  1.0
  Ni  Ni4  1  0.512  0.499  0.991  1.0
  Ni  Ni5  1  0.991  0.498  0.512  1.0
  Ni  Ni6  1  0.443  0.582  0.445  1.0
  O  O7  1  0.712  0.256  0.275  1.0
  O  O8  1  0.223  0.286  0.222  1.0
  O  O9  1  0.794  0.208  0.794  1.0
  O  O10  1  0.737  0.731  0.300  1.0
  O  O11  1  0.275  0.258  0.712  1.0
  O  O12  1  0.222  0.768  0.223  1.0
  O  O13  1  0.300  0.732  0.737  1.0
  O  O14  1  0.794  0.703  0.794  1.0
[/CIF]
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The material structure described by MgCo2(NiO2)4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra, corners with two equivalent Co(1)O4 tetrahedra, and  an edgeedge with one Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-64°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-70°. In the second Co site, Co(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form distorted CoO4 tetrahedra that share corners with six equivalent Ni(2)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, corners with three equivalent Co(2)O4 tetrahedra, and edges with two equivalent Ni(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(1), one Ni(2), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Co(1), one Ni(1), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Ni(2) atoms to form distorted OMgCoNi2 tetrahedra that share corners with four equivalent O(4)CoNi3 tetrahedra and edges with two equivalent O(3)MgCoNi2 tetrahedra. In the fourth O site, O(4) is bonded to one Co(2), one Ni(2), and two equivalent Ni(1) atoms to form OCoNi3 tetrahedra that share  a cornercorner with one O(4)CoNi3 tetrahedra, corners with four equivalent O(3)MgCoNi2 tetrahedra, and  an edgeedge with one O(4)CoNi3 tetrahedra. is represented by the CIF file [CIF]
data_MgCo2(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.141
_cell_length_b   5.944
_cell_length_c   6.139
_cell_angle_alpha   61.070
_cell_angle_beta   59.236
_cell_angle_gamma   61.029
_symmetry_Int_Tables_number   1
_cell_volume   159.931
_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  0.660  0.090  0.660  1.0
  Co  Co1  1  0.092  0.158  0.092  1.0
  Co  Co2  1  0.944  0.806  0.944  1.0
  Ni  Ni3  1  0.445  0.030  0.443  1.0
  Ni  Ni4  1  0.512  0.499  0.991  1.0
  Ni  Ni5  1  0.991  0.498  0.512  1.0
  Ni  Ni6  1  0.443  0.582  0.445  1.0
  O  O7  1  0.712  0.256  0.275  1.0
  O  O8  1  0.223  0.286  0.222  1.0
  O  O9  1  0.794  0.208  0.794  1.0
  O  O10  1  0.737  0.731  0.300  1.0
  O  O11  1  0.275  0.258  0.712  1.0
  O  O12  1  0.222  0.768  0.223  1.0
  O  O13  1  0.300  0.732  0.737  1.0
  O  O14  1  0.794  0.703  0.794  1.0
[/CIF]
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