The material described by Mg(MnS2)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, 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 Mn(3)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mg site, Mg(2) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with two equivalent Mn(3)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Mn site, Mn(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one Mg(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing SMg2Mn3 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mg(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   6.949
_cell_length_c   7.225
_cell_angle_alpha   60.061
_cell_angle_beta   60.061
_cell_angle_gamma   59.928
_symmetry_Int_Tables_number   1
_cell_volume   246.802
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.260  0.260  0.712  1.0
  S  S7  1  0.728  0.252  0.271  1.0
  S  S8  1  0.255  0.255  0.271  1.0
  S  S9  1  0.748  0.272  0.729  1.0
  S  S10  1  0.745  0.745  0.729  1.0
  S  S11  1  0.272  0.748  0.729  1.0
  S  S12  1  0.252  0.728  0.271  1.0
  S  S13  1  0.740  0.740  0.288  1.0
[/CIF]
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The material described by Mg(MnS2)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, 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 Mn(3)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. In the second Mg site, Mg(2) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MnS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with two equivalent Mn(3)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mn(3)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the third Mn site, Mn(3) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 5-9°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Mn(3), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to one Mg(1), one Mg(2), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of edge and corner-sharing SMg2Mn3 square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Mn(2), and two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mg(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.949
_cell_length_b   6.949
_cell_length_c   7.225
_cell_angle_alpha   60.061
_cell_angle_beta   60.061
_cell_angle_gamma   59.928
_symmetry_Int_Tables_number   1
_cell_volume   246.802
_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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.260  0.260  0.712  1.0
  S  S7  1  0.728  0.252  0.271  1.0
  S  S8  1  0.255  0.255  0.271  1.0
  S  S9  1  0.748  0.272  0.729  1.0
  S  S10  1  0.745  0.745  0.729  1.0
  S  S11  1  0.272  0.748  0.729  1.0
  S  S12  1  0.252  0.728  0.271  1.0
  S  S13  1  0.740  0.740  0.288  1.0
[/CIF]
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