The material described by MgCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   5.972
_cell_length_c   5.972
_cell_angle_alpha   59.756
_cell_angle_beta   59.756
_cell_angle_gamma   59.756
_symmetry_Int_Tables_number   1
_cell_volume   149.804
_cell_formula_units_Z   2
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  0.004  0.004  0.004  1.0
  Mg  Mg1  1  0.625  0.625  0.625  1.0
  Co  Co2  1  0.246  0.246  0.246  1.0
  Co  Co3  1  0.626  0.121  0.626  1.0
  Co  Co4  1  0.626  0.626  0.121  1.0
  Co  Co5  1  0.121  0.626  0.626  1.0
  O  O6  1  0.844  0.378  0.378  1.0
  O  O7  1  0.378  0.378  0.844  1.0
  O  O8  1  0.378  0.844  0.378  1.0
  O  O9  1  0.381  0.381  0.381  1.0
  O  O10  1  0.868  0.868  0.868  1.0
  O  O11  1  0.871  0.409  0.871  1.0
  O  O12  1  0.871  0.871  0.409  1.0
  O  O13  1  0.409  0.871  0.871  1.0
[/CIF]
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The material described by MgCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(3) and three equivalent O(4) atoms to form MgO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. In the second Mg site, Mg(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form MgO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, and edges with six equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(2)O6 octahedra and corners with nine equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. In the second Co site, Co(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Co(1)O4 tetrahedra, edges with two equivalent Mg(2)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Co(1), and two equivalent Co(2) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Co(1) and three equivalent Co(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mg(2), and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.972
_cell_length_b   5.972
_cell_length_c   5.972
_cell_angle_alpha   59.756
_cell_angle_beta   59.756
_cell_angle_gamma   59.756
_symmetry_Int_Tables_number   1
_cell_volume   149.804
_cell_formula_units_Z   2
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  0.004  0.004  0.004  1.0
  Mg  Mg1  1  0.625  0.625  0.625  1.0
  Co  Co2  1  0.246  0.246  0.246  1.0
  Co  Co3  1  0.626  0.121  0.626  1.0
  Co  Co4  1  0.626  0.626  0.121  1.0
  Co  Co5  1  0.121  0.626  0.626  1.0
  O  O6  1  0.844  0.378  0.378  1.0
  O  O7  1  0.378  0.378  0.844  1.0
  O  O8  1  0.378  0.844  0.378  1.0
  O  O9  1  0.381  0.381  0.381  1.0
  O  O10  1  0.868  0.868  0.868  1.0
  O  O11  1  0.871  0.409  0.871  1.0
  O  O12  1  0.871  0.871  0.409  1.0
  O  O13  1  0.409  0.871  0.871  1.0
[/CIF]
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