The structure described by MgCo2(SbS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent Co(1), four equivalent Sb(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one Sb(1), two equivalent Sb(2), and two equivalent S(1) atoms. In the second Co site, Co(2) is bonded to one Sb(2), two equivalent Sb(1), one S(1), and two equivalent S(2) atoms to form CoSb3S3 octahedra that share corners with two equivalent S(2)MgCo2Sb tetrahedra and edges with two equivalent Co(2)Sb3S3 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), and one S(2) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Mg(1), one Co(2), two equivalent Co(1), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(2), two equivalent Co(1), and one Sb(2) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Co(2), and one Sb(1) atom to form SMgCo2Sb tetrahedra that share corners with two equivalent Co(2)Sb3S3 octahedra and corners with two equivalent S(2)MgCo2Sb tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo2(SbS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.523
_cell_length_b   5.145
_cell_length_c   7.186
_cell_angle_alpha   104.112
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.314
_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  0.645  0.962  1.0
  Co  Co1  1  0.000  0.196  0.080  1.0
  Co  Co2  1  0.500  0.753  0.495  1.0
  Sb  Sb3  1  0.000  0.042  0.385  1.0
  Sb  Sb4  1  0.500  0.070  0.826  1.0
  S  S5  1  0.500  0.493  0.193  1.0
  S  S6  1  0.000  0.537  0.596  1.0
[/CIF]
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The structure described by MgCo2(SbS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 5-coordinate geometry to two equivalent Co(1), four equivalent Sb(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one Sb(1), two equivalent Sb(2), and two equivalent S(1) atoms. In the second Co site, Co(2) is bonded to one Sb(2), two equivalent Sb(1), one S(1), and two equivalent S(2) atoms to form CoSb3S3 octahedra that share corners with two equivalent S(2)MgCo2Sb tetrahedra and edges with two equivalent Co(2)Sb3S3 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), and one S(2) atom. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Mg(1), one Co(2), two equivalent Co(1), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(2), two equivalent Co(1), and one Sb(2) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Co(2), and one Sb(1) atom to form SMgCo2Sb tetrahedra that share corners with two equivalent Co(2)Sb3S3 octahedra and corners with two equivalent S(2)MgCo2Sb tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCo2(SbS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.523
_cell_length_b   5.145
_cell_length_c   7.186
_cell_angle_alpha   104.112
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   126.314
_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  0.645  0.962  1.0
  Co  Co1  1  0.000  0.196  0.080  1.0
  Co  Co2  1  0.500  0.753  0.495  1.0
  Sb  Sb3  1  0.000  0.042  0.385  1.0
  Sb  Sb4  1  0.500  0.070  0.826  1.0
  S  S5  1  0.500  0.493  0.193  1.0
  S  S6  1  0.000  0.537  0.596  1.0
[/CIF]
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