The material structure described by Mg(MnS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Mn(1)S6 octahedra and corners with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form MnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. In the second Mn site, Mn(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SMgMn3 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SMgMn3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(MnS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   6.977
_cell_length_c   6.984
_cell_angle_alpha   60.030
_cell_angle_beta   60.078
_cell_angle_gamma   60.041
_symmetry_Int_Tables_number   1
_cell_volume   241.006
_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  0.877  0.873  0.877  1.0
  Mn  Mn1  1  0.495  0.017  0.495  1.0
  Mn  Mn2  1  0.017  0.494  0.495  1.0
  Mn  Mn3  1  0.495  0.494  0.017  1.0
  Mn  Mn4  1  0.495  0.494  0.495  1.0
  S  S5  1  0.736  0.736  0.736  1.0
  S  S6  1  0.261  0.260  0.719  1.0
  S  S7  1  0.261  0.718  0.261  1.0
  S  S8  1  0.719  0.260  0.261  1.0
  S  S9  1  0.261  0.260  0.261  1.0
  S  S10  1  0.735  0.735  0.294  1.0
  S  S11  1  0.294  0.735  0.735  1.0
  S  S12  1  0.736  0.292  0.736  1.0
[/CIF]
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The material structure described by Mg(MnS2)4 crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form MgS4 tetrahedra that share corners with six equivalent Mn(1)S6 octahedra and corners with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-62°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form MnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. In the second Mn site, Mn(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form MnS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of corner and edge-sharing SMgMn3 tetrahedra. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Mn(2) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth S site, S(4) is bonded to one Mg(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing SMgMn3 tetrahedra. is represented by the CIF file [CIF]
data_Mg(MnS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.986
_cell_length_b   6.977
_cell_length_c   6.984
_cell_angle_alpha   60.030
_cell_angle_beta   60.078
_cell_angle_gamma   60.041
_symmetry_Int_Tables_number   1
_cell_volume   241.006
_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  0.877  0.873  0.877  1.0
  Mn  Mn1  1  0.495  0.017  0.495  1.0
  Mn  Mn2  1  0.017  0.494  0.495  1.0
  Mn  Mn3  1  0.495  0.494  0.017  1.0
  Mn  Mn4  1  0.495  0.494  0.495  1.0
  S  S5  1  0.736  0.736  0.736  1.0
  S  S6  1  0.261  0.260  0.719  1.0
  S  S7  1  0.261  0.718  0.261  1.0
  S  S8  1  0.719  0.260  0.261  1.0
  S  S9  1  0.261  0.260  0.261  1.0
  S  S10  1  0.735  0.735  0.294  1.0
  S  S11  1  0.294  0.735  0.735  1.0
  S  S12  1  0.736  0.292  0.736  1.0
[/CIF]
.