The material described by Mg(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the third Co site, Co(3) 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(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.803
_cell_length_c   5.774
_cell_angle_alpha   120.163
_cell_angle_beta   119.356
_cell_angle_gamma   90.046
_symmetry_Int_Tables_number   1
_cell_volume   141.004
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  1.000  0.500  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.796  0.753  0.043  1.0
  O  O6  1  0.196  0.732  0.463  1.0
  O  O7  1  0.204  0.247  0.957  1.0
  O  O8  1  0.205  0.711  0.958  1.0
  O  O9  1  0.804  0.268  0.537  1.0
  O  O10  1  0.202  0.248  0.496  1.0
  O  O11  1  0.795  0.289  0.042  1.0
  O  O12  1  0.798  0.752  0.504  1.0
[/CIF]
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The material described by Mg(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-15°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. In the third Co site, Co(3) 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(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a see-saw-like geometry to one Mg(1), one Co(1), one Co(2), and one Co(3) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one Co(1), and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Mg(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.911
_cell_length_b   5.803
_cell_length_c   5.774
_cell_angle_alpha   120.163
_cell_angle_beta   119.356
_cell_angle_gamma   90.046
_symmetry_Int_Tables_number   1
_cell_volume   141.004
_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  0.000  0.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  1.000  0.500  1.0
  Co  Co3  1  0.000  0.500  0.000  1.0
  Co  Co4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.796  0.753  0.043  1.0
  O  O6  1  0.196  0.732  0.463  1.0
  O  O7  1  0.204  0.247  0.957  1.0
  O  O8  1  0.205  0.711  0.958  1.0
  O  O9  1  0.804  0.268  0.537  1.0
  O  O10  1  0.202  0.248  0.496  1.0
  O  O11  1  0.795  0.289  0.042  1.0
  O  O12  1  0.798  0.752  0.504  1.0
[/CIF]
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