The crystal structure described by Mg(CoO2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(2)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.870
_cell_length_b   5.870
_cell_length_c   5.870
_cell_angle_alpha   57.223
_cell_angle_beta   57.223
_cell_angle_gamma   57.223
_symmetry_Int_Tables_number   1
_cell_volume   133.842
_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  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.272  0.761  0.761  1.0
  O  O6  1  0.239  0.239  0.728  1.0
  O  O7  1  0.728  0.239  0.239  1.0
  O  O8  1  0.239  0.728  0.239  1.0
  O  O9  1  0.271  0.271  0.271  1.0
  O  O10  1  0.729  0.729  0.729  1.0
  O  O11  1  0.761  0.272  0.761  1.0
  O  O12  1  0.761  0.761  0.272  1.0
[/CIF]
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The crystal structure described by Mg(CoO2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(2)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.870
_cell_length_b   5.870
_cell_length_c   5.870
_cell_angle_alpha   57.223
_cell_angle_beta   57.223
_cell_angle_gamma   57.223
_symmetry_Int_Tables_number   1
_cell_volume   133.842
_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  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.272  0.761  0.761  1.0
  O  O6  1  0.239  0.239  0.728  1.0
  O  O7  1  0.728  0.239  0.239  1.0
  O  O8  1  0.239  0.728  0.239  1.0
  O  O9  1  0.271  0.271  0.271  1.0
  O  O10  1  0.729  0.729  0.729  1.0
  O  O11  1  0.761  0.272  0.761  1.0
  O  O12  1  0.761  0.761  0.272  1.0
[/CIF]
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