The structure described by Mn4CoS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form MnS6 octahedra that share corners with three equivalent Mn(2)S6 octahedra, corners with three equivalent Co(1)S6 octahedra, edges with three equivalent Mn(2)S6 octahedra, edges with three equivalent Co(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Mn(1)S6 octahedra, and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(1) and three equivalent Co(1) atoms to form SMn3Co3 octahedra that share corners with three equivalent S(1)Mn3Co3 octahedra, corners with three equivalent S(2)Mn6 octahedra, edges with three equivalent S(2)Mn6 octahedra, and edges with nine equivalent S(1)Mn3Co3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn6 octahedra that share corners with three equivalent S(1)Mn3Co3 octahedra, corners with three equivalent S(3)Mn6 octahedra, edges with three equivalent S(1)Mn3Co3 octahedra, edges with three equivalent S(3)Mn6 octahedra, and edges with six equivalent S(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Mn4CoS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.436
_cell_length_b   14.436
_cell_length_c   14.436
_cell_angle_alpha   14.222
_cell_angle_beta   14.222
_cell_angle_gamma   14.222
_symmetry_Int_Tables_number   1
_cell_volume   158.089
_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
  Mn  Mn0  1  0.604  0.604  0.604  1.0
  Mn  Mn1  1  0.201  0.201  0.201  1.0
  Mn  Mn2  1  0.799  0.799  0.799  1.0
  Mn  Mn3  1  0.396  0.396  0.396  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.695  0.695  0.695  1.0
  S  S6  1  0.097  0.097  0.097  1.0
  S  S7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.305  0.305  0.305  1.0
  S  S9  1  0.903  0.903  0.903  1.0
[/CIF]
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The structure described by Mn4CoS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form MnS6 octahedra that share corners with three equivalent Mn(2)S6 octahedra, corners with three equivalent Co(1)S6 octahedra, edges with three equivalent Mn(2)S6 octahedra, edges with three equivalent Co(1)S6 octahedra, and edges with six equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Mn site, Mn(2) is bonded to three equivalent S(2) and three equivalent S(3) atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Co(1) is bonded to six equivalent S(1) atoms to form CoS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with six equivalent Mn(1)S6 octahedra, and edges with six equivalent Co(1)S6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Mn(1) and three equivalent Co(1) atoms to form SMn3Co3 octahedra that share corners with three equivalent S(1)Mn3Co3 octahedra, corners with three equivalent S(2)Mn6 octahedra, edges with three equivalent S(2)Mn6 octahedra, and edges with nine equivalent S(1)Mn3Co3 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to three equivalent Mn(1) and three equivalent Mn(2) atoms to form SMn6 octahedra that share corners with three equivalent S(1)Mn3Co3 octahedra, corners with three equivalent S(3)Mn6 octahedra, edges with three equivalent S(1)Mn3Co3 octahedra, edges with three equivalent S(3)Mn6 octahedra, and edges with six equivalent S(2)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third S site, S(3) is bonded to six equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Mn4CoS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.436
_cell_length_b   14.436
_cell_length_c   14.436
_cell_angle_alpha   14.222
_cell_angle_beta   14.222
_cell_angle_gamma   14.222
_symmetry_Int_Tables_number   1
_cell_volume   158.089
_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
  Mn  Mn0  1  0.604  0.604  0.604  1.0
  Mn  Mn1  1  0.201  0.201  0.201  1.0
  Mn  Mn2  1  0.799  0.799  0.799  1.0
  Mn  Mn3  1  0.396  0.396  0.396  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.695  0.695  0.695  1.0
  S  S6  1  0.097  0.097  0.097  1.0
  S  S7  1  0.500  0.500  0.500  1.0
  S  S8  1  0.305  0.305  0.305  1.0
  S  S9  1  0.903  0.903  0.903  1.0
[/CIF]
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