The crystal structure described by MgCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to four equivalent O(1) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. O(1) is bonded to one Mg(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and 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   6.086
_cell_length_b   6.086
_cell_length_c   6.086
_cell_angle_alpha   123.976
_cell_angle_beta   123.976
_cell_angle_gamma   83.241
_symmetry_Int_Tables_number   1
_cell_volume   148.717
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.875  0.125  0.250  1.0
  Co  Co3  1  0.375  0.125  0.250  1.0
  Co  Co4  1  0.875  0.625  0.750  1.0
  Co  Co5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.660  0.883  0.777  1.0
  O  O7  1  0.117  0.894  0.777  1.0
  O  O8  1  0.117  0.340  0.223  1.0
  O  O9  1  0.090  0.367  0.723  1.0
  O  O10  1  0.644  0.367  0.277  1.0
  O  O11  1  0.633  0.356  0.723  1.0
  O  O12  1  0.106  0.883  0.223  1.0
  O  O13  1  0.633  0.910  0.277  1.0
[/CIF]
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The crystal structure described by MgCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Mg(1) is bonded to four equivalent O(1) atoms to form MgO4 tetrahedra that share corners with twelve equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Mg(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. O(1) is bonded to one Mg(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and 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   6.086
_cell_length_b   6.086
_cell_length_c   6.086
_cell_angle_alpha   123.976
_cell_angle_beta   123.976
_cell_angle_gamma   83.241
_symmetry_Int_Tables_number   1
_cell_volume   148.717
_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  0.500  0.500  0.000  1.0
  Mg  Mg1  1  0.250  0.750  0.500  1.0
  Co  Co2  1  0.875  0.125  0.250  1.0
  Co  Co3  1  0.375  0.125  0.250  1.0
  Co  Co4  1  0.875  0.625  0.750  1.0
  Co  Co5  1  0.875  0.125  0.750  1.0
  O  O6  1  0.660  0.883  0.777  1.0
  O  O7  1  0.117  0.894  0.777  1.0
  O  O8  1  0.117  0.340  0.223  1.0
  O  O9  1  0.090  0.367  0.723  1.0
  O  O10  1  0.644  0.367  0.277  1.0
  O  O11  1  0.633  0.356  0.723  1.0
  O  O12  1  0.106  0.883  0.223  1.0
  O  O13  1  0.633  0.910  0.277  1.0
[/CIF]
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