The crystal structure described by Mn2SnS4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(2)S6 octahedra, edges with four equivalent Mn(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Sn(1) atom. In the second S site, S(2) is bonded to one Mn(2), two equivalent Mn(1), and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SMn3Sn2 square pyramids. is represented by the CIF card [CIF]
data_Mn2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.634
_cell_length_b   6.191
_cell_length_c   6.794
_cell_angle_alpha   73.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.381
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Sn  Sn2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.225  0.301  1.0
  S  S4  1  0.500  0.258  0.715  1.0
  S  S5  1  0.000  0.775  0.699  1.0
  S  S6  1  0.500  0.742  0.285  1.0
[/CIF]
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The crystal structure described by Mn2SnS4 crystallizes in the monoclinic P2/m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Sn(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(2)S6 octahedra, edges with four equivalent Mn(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form SnS6 octahedra that share corners with six equivalent Mn(1)S6 octahedra, edges with two equivalent Mn(1)S6 octahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Sn(1) atom. In the second S site, S(2) is bonded to one Mn(2), two equivalent Mn(1), and two equivalent Sn(1) atoms to form a mixture of corner and edge-sharing SMn3Sn2 square pyramids. is represented by the CIF card [CIF]
data_Mn2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.634
_cell_length_b   6.191
_cell_length_c   6.794
_cell_angle_alpha   73.312
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   146.381
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Sn  Sn2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.000  0.225  0.301  1.0
  S  S4  1  0.500  0.258  0.715  1.0
  S  S5  1  0.000  0.775  0.699  1.0
  S  S6  1  0.500  0.742  0.285  1.0
[/CIF]
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