The material structure described by Mg2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(2)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, and edges with two equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mg site, Mg(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with four equivalent Mg(2)S6 octahedra, corners with four equivalent Sn(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. Sn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Mg(1)S6 octahedra, corners with four equivalent Mg(2)S6 octahedra,  an edgeedge with one Mg(2)S6 octahedra, and edges with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(2), two equivalent Mg(1), and one Sn(1) atom to form corner-sharing SMg3Sn tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.242
_cell_length_b   7.541
_cell_length_c   13.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.944
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.005  0.750  0.270  1.0
  Mg  Mg5  1  0.495  0.750  0.770  1.0
  Mg  Mg6  1  0.995  0.250  0.730  1.0
  Mg  Mg7  1  0.505  0.250  0.230  1.0
  Sn  Sn8  1  0.577  0.750  0.091  1.0
  Sn  Sn9  1  0.923  0.750  0.591  1.0
  Sn  Sn10  1  0.423  0.250  0.909  1.0
  Sn  Sn11  1  0.077  0.250  0.409  1.0
  S  S12  1  0.198  0.750  0.092  1.0
  S  S13  1  0.302  0.750  0.592  1.0
  S  S14  1  0.802  0.250  0.908  1.0
  S  S15  1  0.698  0.250  0.408  1.0
  S  S16  1  0.751  0.750  0.925  1.0
  S  S17  1  0.749  0.750  0.425  1.0
  S  S18  1  0.249  0.250  0.075  1.0
  S  S19  1  0.251  0.250  0.575  1.0
  S  S20  1  0.760  0.996  0.169  1.0
  S  S21  1  0.740  0.504  0.669  1.0
  S  S22  1  0.240  0.496  0.831  1.0
  S  S23  1  0.260  0.004  0.331  1.0
  S  S24  1  0.240  0.004  0.831  1.0
  S  S25  1  0.260  0.496  0.331  1.0
  S  S26  1  0.760  0.504  0.169  1.0
  S  S27  1  0.740  0.996  0.669  1.0
[/CIF]
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The material structure described by Mg2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(2)S6 octahedra, corners with two equivalent Sn(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Mg(2)S6 octahedra, and edges with two equivalent Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Mg site, Mg(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form MgS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with four equivalent Mg(2)S6 octahedra, corners with four equivalent Sn(1)S4 tetrahedra, edges with two equivalent Mg(1)S6 octahedra, and  an edgeedge with one Sn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. Sn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form SnS4 tetrahedra that share corners with two equivalent Mg(1)S6 octahedra, corners with four equivalent Mg(2)S6 octahedra,  an edgeedge with one Mg(2)S6 octahedra, and edges with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 61-66°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(2), two equivalent Mg(1), and one Sn(1) atom to form corner-sharing SMg3Sn tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one Sn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mg(2), and one Sn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2SnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.242
_cell_length_b   7.541
_cell_length_c   13.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   611.944
_cell_formula_units_Z   4
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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.000  1.0
  Mg  Mg2  1  0.500  0.500  0.500  1.0
  Mg  Mg3  1  0.000  0.000  0.000  1.0
  Mg  Mg4  1  0.005  0.750  0.270  1.0
  Mg  Mg5  1  0.495  0.750  0.770  1.0
  Mg  Mg6  1  0.995  0.250  0.730  1.0
  Mg  Mg7  1  0.505  0.250  0.230  1.0
  Sn  Sn8  1  0.577  0.750  0.091  1.0
  Sn  Sn9  1  0.923  0.750  0.591  1.0
  Sn  Sn10  1  0.423  0.250  0.909  1.0
  Sn  Sn11  1  0.077  0.250  0.409  1.0
  S  S12  1  0.198  0.750  0.092  1.0
  S  S13  1  0.302  0.750  0.592  1.0
  S  S14  1  0.802  0.250  0.908  1.0
  S  S15  1  0.698  0.250  0.408  1.0
  S  S16  1  0.751  0.750  0.925  1.0
  S  S17  1  0.749  0.750  0.425  1.0
  S  S18  1  0.249  0.250  0.075  1.0
  S  S19  1  0.251  0.250  0.575  1.0
  S  S20  1  0.760  0.996  0.169  1.0
  S  S21  1  0.740  0.504  0.669  1.0
  S  S22  1  0.240  0.496  0.831  1.0
  S  S23  1  0.260  0.004  0.331  1.0
  S  S24  1  0.240  0.004  0.831  1.0
  S  S25  1  0.260  0.496  0.331  1.0
  S  S26  1  0.760  0.504  0.169  1.0
  S  S27  1  0.740  0.996  0.669  1.0
[/CIF]
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