The material described by MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share 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. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with two equivalent Co(2)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Ni(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(5)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(3)MgCo3 trigonal pyramid,  an edgeedge with one O(5)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(3)MgCo3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), two equivalent Co(1), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(3)MgCo3 trigonal pyramid, corners with two equivalent O(5)MgCo2Ni trigonal pyramids,  an edgeedge with one O(3)MgCo3 trigonal pyramid, and edges with two equivalent O(5)MgCo2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.658
_cell_length_c   6.159
_cell_angle_alpha   62.635
_cell_angle_beta   62.594
_cell_angle_gamma   60.058
_symmetry_Int_Tables_number   1
_cell_volume   144.999
_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  0.856  0.851  0.441  1.0
  Co  Co1  1  0.495  0.005  0.005  1.0
  Co  Co2  1  0.005  0.495  0.005  1.0
  Co  Co3  1  0.495  0.495  0.005  1.0
  Ni  Ni4  1  0.012  0.013  0.963  1.0
  O  O5  1  0.241  0.242  0.812  1.0
  O  O6  1  0.703  0.243  0.812  1.0
  O  O7  1  0.241  0.705  0.812  1.0
  O  O8  1  0.729  0.729  0.813  1.0
  O  O9  1  0.267  0.269  0.194  1.0
  O  O10  1  0.772  0.268  0.188  1.0
  O  O11  1  0.269  0.771  0.189  1.0
  O  O12  1  0.772  0.772  0.188  1.0
[/CIF]
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The material described by MgCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(6), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share 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. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with two equivalent Co(2)O6 octahedra and edges with four equivalent Co(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Co(1) and one Ni(1) atom. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OMgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. In the fifth O site, O(5) is bonded to one Mg(1), one Co(1), one Co(2), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(5)MgCo2Ni trigonal pyramid,  a cornercorner with one O(6)MgCo2Ni trigonal pyramid,  a cornercorner with one O(3)MgCo3 trigonal pyramid,  an edgeedge with one O(5)MgCo2Ni trigonal pyramid,  an edgeedge with one O(6)MgCo2Ni trigonal pyramid, and  an edgeedge with one O(3)MgCo3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Mg(1), two equivalent Co(1), and one Ni(1) atom to form OMgCo2Ni trigonal pyramids that share  a cornercorner with one O(3)MgCo3 trigonal pyramid, corners with two equivalent O(5)MgCo2Ni trigonal pyramids,  an edgeedge with one O(3)MgCo3 trigonal pyramid, and edges with two equivalent O(5)MgCo2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_MgCo3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.658
_cell_length_c   6.159
_cell_angle_alpha   62.635
_cell_angle_beta   62.594
_cell_angle_gamma   60.058
_symmetry_Int_Tables_number   1
_cell_volume   144.999
_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  0.856  0.851  0.441  1.0
  Co  Co1  1  0.495  0.005  0.005  1.0
  Co  Co2  1  0.005  0.495  0.005  1.0
  Co  Co3  1  0.495  0.495  0.005  1.0
  Ni  Ni4  1  0.012  0.013  0.963  1.0
  O  O5  1  0.241  0.242  0.812  1.0
  O  O6  1  0.703  0.243  0.812  1.0
  O  O7  1  0.241  0.705  0.812  1.0
  O  O8  1  0.729  0.729  0.813  1.0
  O  O9  1  0.267  0.269  0.194  1.0
  O  O10  1  0.772  0.268  0.188  1.0
  O  O11  1  0.269  0.771  0.189  1.0
  O  O12  1  0.772  0.772  0.188  1.0
[/CIF]
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