The compound described by Mg(CoS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. In the second Co site, Co(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent S sites. In the first S site, S(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 S site, S(2) is bonded to two equivalent Mg(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing SMg2Co3 square pyramids. is represented by the CIF card [CIF]
data_Mg(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   120.295
_cell_angle_beta   118.711
_cell_angle_gamma   90.869
_symmetry_Int_Tables_number   1
_cell_volume   230.247
_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  0.000  0.500  0.500  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.205  0.238  0.966  1.0
  S  S7  1  0.766  0.797  0.531  1.0
  S  S8  1  0.772  0.238  0.534  1.0
  S  S9  1  0.234  0.764  0.031  1.0
  S  S10  1  0.228  0.762  0.466  1.0
  S  S11  1  0.234  0.203  0.469  1.0
  S  S12  1  0.766  0.236  0.969  1.0
  S  S13  1  0.795  0.762  0.034  1.0
[/CIF]
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The compound described by Mg(CoS2)2 crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Co(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CoS6 octahedra that share edges with two equivalent Co(1)S6 octahedra, edges with four equivalent Mg(1)S6 octahedra, and edges with four equivalent Co(2)S6 octahedra. In the second Co site, Co(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CoS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Co(2)S6 octahedra, and edges with four equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent S sites. In the first S site, S(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 S site, S(2) is bonded to two equivalent Mg(1), one Co(1), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing SMg2Co3 square pyramids. is represented by the CIF card [CIF]
data_Mg(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   6.863
_cell_angle_alpha   120.295
_cell_angle_beta   118.711
_cell_angle_gamma   90.869
_symmetry_Int_Tables_number   1
_cell_volume   230.247
_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  0.000  0.500  0.500  1.0
  Co  Co2  1  0.000  0.000  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.205  0.238  0.966  1.0
  S  S7  1  0.766  0.797  0.531  1.0
  S  S8  1  0.772  0.238  0.534  1.0
  S  S9  1  0.234  0.764  0.031  1.0
  S  S10  1  0.228  0.762  0.466  1.0
  S  S11  1  0.234  0.203  0.469  1.0
  S  S12  1  0.766  0.236  0.969  1.0
  S  S13  1  0.795  0.762  0.034  1.0
[/CIF]
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