The material structure described by Mg(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(4)Co4 trigonal pyramid, corners with two equivalent O(3)MgCo3 trigonal pyramids,  an edgeedge with one O(4)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Co(2) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.881
_cell_length_c   5.880
_cell_angle_alpha   58.233
_cell_angle_beta   58.224
_cell_angle_gamma   58.225
_symmetry_Int_Tables_number   1
_cell_volume   138.000
_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  0.502  0.500  0.500  1.0
  Co  Co1  1  0.009  0.498  0.498  1.0
  Co  Co2  1  0.498  0.498  0.009  1.0
  Co  Co3  1  0.498  0.009  0.498  1.0
  Co  Co4  1  0.877  0.876  0.876  1.0
  O  O5  1  0.267  0.266  0.266  1.0
  O  O6  1  0.252  0.702  0.251  1.0
  O  O7  1  0.252  0.251  0.702  1.0
  O  O8  1  0.702  0.251  0.251  1.0
  O  O9  1  0.291  0.747  0.747  1.0
  O  O10  1  0.749  0.748  0.290  1.0
  O  O11  1  0.749  0.290  0.748  1.0
  O  O12  1  0.740  0.739  0.739  1.0
[/CIF]
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The material structure described by Mg(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form distorted MgO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Co(2)O4 tetrahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(4) and three equivalent O(3) atoms to form CoO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-65°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Mg(1), one Co(2), and two equivalent Co(1) atoms to form distorted OMgCo3 trigonal pyramids that share  a cornercorner with one O(4)Co4 trigonal pyramid, corners with two equivalent O(3)MgCo3 trigonal pyramids,  an edgeedge with one O(4)Co4 trigonal pyramid, and edges with two equivalent O(3)MgCo3 trigonal pyramids. In the fourth O site, O(4) is bonded to one Co(2) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   5.881
_cell_length_c   5.880
_cell_angle_alpha   58.233
_cell_angle_beta   58.224
_cell_angle_gamma   58.225
_symmetry_Int_Tables_number   1
_cell_volume   138.000
_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  0.502  0.500  0.500  1.0
  Co  Co1  1  0.009  0.498  0.498  1.0
  Co  Co2  1  0.498  0.498  0.009  1.0
  Co  Co3  1  0.498  0.009  0.498  1.0
  Co  Co4  1  0.877  0.876  0.876  1.0
  O  O5  1  0.267  0.266  0.266  1.0
  O  O6  1  0.252  0.702  0.251  1.0
  O  O7  1  0.252  0.251  0.702  1.0
  O  O8  1  0.702  0.251  0.251  1.0
  O  O9  1  0.291  0.747  0.747  1.0
  O  O10  1  0.749  0.748  0.290  1.0
  O  O11  1  0.749  0.290  0.748  1.0
  O  O12  1  0.740  0.739  0.739  1.0
[/CIF]
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