The structure described by MgCo2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10) and three equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the third Mg site, Mg(3) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(6)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the fourth Mg site, Mg(4) is bonded to one O(6) and three equivalent O(8) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fifth Mg site, Mg(5) is bonded to one O(9) and three equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the sixth Mg site, Mg(6) is bonded to one O(12) and three equivalent O(7) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(2)O4 tetrahedra,  a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(5)O4 tetrahedra,  an edgeedge with one Mg(3)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(6), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(4)O4 tetrahedra,  a cornercorner with one Mg(5)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Mg(6)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(2)O4 tetrahedra, corners with three equivalent Mg(5)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Mg(6)O4 tetrahedra, corners with two equivalent Mg(4)O4 tetrahedra, corners with two equivalent Co(6)O4 tetrahedra,  an edgeedge with one Mg(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. In the fifth Co site, Co(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Mg(4)O4 tetrahedra, corners with three equivalent Mg(6)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(11) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(3), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share corners with three equivalent O(5)Co4 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, and corners with six equivalent O(3)MgCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(5), one Co(3), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(9)MgCo3 trigonal pyramid, corners with two equivalent O(2)MgCo3 trigonal pyramids, corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids,  an edgeedge with one O(5)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), one Co(3), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(4) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mg(6), one Co(5), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(4), one Co(5), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(5) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1) and three equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Co(6), and two equivalent Co(4) atoms. In the twelfth O site, O(12) is bonded to one Mg(6) and three equivalent Co(4) atoms to form distorted corner-sharing OMgCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   14.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   452.078
_cell_formula_units_Z   6
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  0.667  0.333  0.956  1.0
  Mg  Mg1  1  0.333  0.667  0.624  1.0
  Mg  Mg2  1  0.333  0.667  0.999  1.0
  Mg  Mg3  1  0.000  0.000  0.291  1.0
  Mg  Mg4  1  0.667  0.333  0.710  1.0
  Mg  Mg5  1  0.333  0.667  0.375  1.0
  Co  Co6  1  0.168  0.832  0.834  1.0
  Co  Co7  1  0.168  0.336  0.834  1.0
  Co  Co8  1  0.833  0.167  0.500  1.0
  Co  Co9  1  0.664  0.832  0.834  1.0
  Co  Co10  1  0.000  0.000  0.667  1.0
  Co  Co11  1  0.833  0.666  0.500  1.0
  Co  Co12  1  0.501  0.499  0.167  1.0
  Co  Co13  1  0.334  0.167  0.500  1.0
  Co  Co14  1  0.999  0.499  0.167  1.0
  Co  Co15  1  0.667  0.333  0.333  1.0
  Co  Co16  1  0.501  0.001  0.167  1.0
  Co  Co17  1  0.000  0.000  0.045  1.0
  O  O18  1  0.489  0.978  0.906  1.0
  O  O19  1  0.333  0.667  0.759  1.0
  O  O20  1  0.022  0.511  0.906  1.0
  O  O21  1  0.489  0.511  0.906  1.0
  O  O22  1  0.849  0.151  0.753  1.0
  O  O23  1  0.154  0.309  0.577  1.0
  O  O24  1  0.302  0.151  0.753  1.0
  O  O25  1  0.000  0.000  0.909  1.0
  O  O26  1  0.691  0.846  0.577  1.0
  O  O27  1  0.000  0.000  0.426  1.0
  O  O28  1  0.849  0.698  0.753  1.0
  O  O29  1  0.154  0.846  0.577  1.0
  O  O30  1  0.513  0.487  0.421  1.0
  O  O31  1  0.819  0.638  0.249  1.0
  O  O32  1  0.975  0.487  0.421  1.0
  O  O33  1  0.667  0.333  0.574  1.0
  O  O34  1  0.667  0.333  0.092  1.0
  O  O35  1  0.362  0.181  0.249  1.0
  O  O36  1  0.513  0.025  0.421  1.0
  O  O37  1  0.819  0.181  0.249  1.0
  O  O38  1  0.176  0.824  0.091  1.0
  O  O39  1  0.333  0.667  0.241  1.0
  O  O40  1  0.648  0.824  0.091  1.0
  O  O41  1  0.176  0.352  0.091  1.0
[/CIF]
.
The structure described by MgCo2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. There are six inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(10) and three equivalent O(1) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(4)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Mg site, Mg(2) is bonded to one O(2) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the third Mg site, Mg(3) is bonded to three equivalent O(1) and three equivalent O(11) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(6)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the fourth Mg site, Mg(4) is bonded to one O(6) and three equivalent O(8) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the fifth Mg site, Mg(5) is bonded to one O(9) and three equivalent O(3) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In the sixth Mg site, Mg(6) is bonded to one O(12) and three equivalent O(7) atoms to form MgO4 tetrahedra that share corners with three equivalent Co(4)O6 octahedra, corners with three equivalent Co(5)O6 octahedra, and corners with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(2)O4 tetrahedra,  a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with two equivalent Mg(5)O4 tetrahedra,  an edgeedge with one Mg(3)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(6), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(4)O4 tetrahedra,  a cornercorner with one Mg(5)O4 tetrahedra, corners with two equivalent Mg(2)O4 tetrahedra, corners with two equivalent Mg(6)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(2)O4 tetrahedra, corners with three equivalent Mg(5)O4 tetrahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Mg(1)O4 tetrahedra,  a cornercorner with one Mg(6)O4 tetrahedra, corners with two equivalent Mg(4)O4 tetrahedra, corners with two equivalent Co(6)O4 tetrahedra,  an edgeedge with one Mg(3)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. In the fifth Co site, Co(5) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form CoO6 octahedra that share corners with three equivalent Mg(4)O4 tetrahedra, corners with three equivalent Mg(6)O4 tetrahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(5) and three equivalent O(11) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(3)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, and corners with six equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(3), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Mg(2) and three equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share corners with three equivalent O(5)Co4 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids, and corners with six equivalent O(3)MgCo3 trigonal pyramids. In the third O site, O(3) is bonded to one Mg(5), one Co(3), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(9)MgCo3 trigonal pyramid, corners with two equivalent O(2)MgCo3 trigonal pyramids, corners with two equivalent O(3)MgCo3 trigonal pyramids, corners with three equivalent O(4)MgCo3 trigonal pyramids,  an edgeedge with one O(5)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Mg(2), one Co(3), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Co(6) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(4) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mg(6), one Co(5), and two equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(4), one Co(5), and two equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the ninth O site, O(9) is bonded to one Mg(5) and three equivalent Co(2) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the tenth O site, O(10) is bonded to one Mg(1) and three equivalent Co(4) atoms to form a mixture of distorted edge and corner-sharing OMgCo3 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Mg(3), one Co(6), and two equivalent Co(4) atoms. In the twelfth O site, O(12) is bonded to one Mg(6) and three equivalent Co(4) atoms to form distorted corner-sharing OMgCo3 trigonal pyramids. is represented by the CIF card [CIF]
data_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.978
_cell_length_b   5.978
_cell_length_c   14.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   452.078
_cell_formula_units_Z   6
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  0.667  0.333  0.956  1.0
  Mg  Mg1  1  0.333  0.667  0.624  1.0
  Mg  Mg2  1  0.333  0.667  0.999  1.0
  Mg  Mg3  1  0.000  0.000  0.291  1.0
  Mg  Mg4  1  0.667  0.333  0.710  1.0
  Mg  Mg5  1  0.333  0.667  0.375  1.0
  Co  Co6  1  0.168  0.832  0.834  1.0
  Co  Co7  1  0.168  0.336  0.834  1.0
  Co  Co8  1  0.833  0.167  0.500  1.0
  Co  Co9  1  0.664  0.832  0.834  1.0
  Co  Co10  1  0.000  0.000  0.667  1.0
  Co  Co11  1  0.833  0.666  0.500  1.0
  Co  Co12  1  0.501  0.499  0.167  1.0
  Co  Co13  1  0.334  0.167  0.500  1.0
  Co  Co14  1  0.999  0.499  0.167  1.0
  Co  Co15  1  0.667  0.333  0.333  1.0
  Co  Co16  1  0.501  0.001  0.167  1.0
  Co  Co17  1  0.000  0.000  0.045  1.0
  O  O18  1  0.489  0.978  0.906  1.0
  O  O19  1  0.333  0.667  0.759  1.0
  O  O20  1  0.022  0.511  0.906  1.0
  O  O21  1  0.489  0.511  0.906  1.0
  O  O22  1  0.849  0.151  0.753  1.0
  O  O23  1  0.154  0.309  0.577  1.0
  O  O24  1  0.302  0.151  0.753  1.0
  O  O25  1  0.000  0.000  0.909  1.0
  O  O26  1  0.691  0.846  0.577  1.0
  O  O27  1  0.000  0.000  0.426  1.0
  O  O28  1  0.849  0.698  0.753  1.0
  O  O29  1  0.154  0.846  0.577  1.0
  O  O30  1  0.513  0.487  0.421  1.0
  O  O31  1  0.819  0.638  0.249  1.0
  O  O32  1  0.975  0.487  0.421  1.0
  O  O33  1  0.667  0.333  0.574  1.0
  O  O34  1  0.667  0.333  0.092  1.0
  O  O35  1  0.362  0.181  0.249  1.0
  O  O36  1  0.513  0.025  0.421  1.0
  O  O37  1  0.819  0.181  0.249  1.0
  O  O38  1  0.176  0.824  0.091  1.0
  O  O39  1  0.333  0.667  0.241  1.0
  O  O40  1  0.648  0.824  0.091  1.0
  O  O41  1  0.176  0.352  0.091  1.0
[/CIF]
.