The material structure described by MgSm2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent Sm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra,  an edgeedge with one Sm(2)S6 octahedra, and edges with two equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SmS6 octahedra that share corners with four equivalent Sm(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Sm site, Sm(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form SmS6 octahedra that share corners with four equivalent Sm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sm(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. 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 Sm(1), and two equivalent Sm(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sm(2), and two equivalent Sm(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Sm(2), and two equivalent Sm(1) atoms to form distorted corner-sharing SSm3Mg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.828
_cell_length_b   8.108
_cell_length_c   6.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   740.670
_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
  Sm  Sm0  1  0.000  0.000  0.500  1.0
  Sm  Sm1  1  0.500  0.000  0.000  1.0
  Sm  Sm2  1  0.500  0.500  0.000  1.0
  Sm  Sm3  1  0.000  0.500  0.500  1.0
  Sm  Sm4  1  0.231  0.750  0.999  1.0
  Sm  Sm5  1  0.769  0.250  0.001  1.0
  Sm  Sm6  1  0.269  0.250  0.499  1.0
  Sm  Sm7  1  0.731  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.923  1.0
  Mg  Mg9  1  0.907  0.750  0.077  1.0
  Mg  Mg10  1  0.407  0.750  0.423  1.0
  Mg  Mg11  1  0.593  0.250  0.577  1.0
  S  S12  1  0.168  0.014  0.746  1.0
  S  S13  1  0.832  0.986  0.254  1.0
  S  S14  1  0.332  0.986  0.246  1.0
  S  S15  1  0.668  0.014  0.754  1.0
  S  S16  1  0.668  0.486  0.754  1.0
  S  S17  1  0.332  0.514  0.246  1.0
  S  S18  1  0.832  0.514  0.254  1.0
  S  S19  1  0.168  0.486  0.746  1.0
  S  S20  1  0.068  0.750  0.244  1.0
  S  S21  1  0.932  0.250  0.756  1.0
  S  S22  1  0.432  0.250  0.744  1.0
  S  S23  1  0.568  0.750  0.256  1.0
  S  S24  1  0.092  0.250  0.287  1.0
  S  S25  1  0.908  0.750  0.713  1.0
  S  S26  1  0.408  0.750  0.787  1.0
  S  S27  1  0.592  0.250  0.213  1.0
[/CIF]
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The material structure described by MgSm2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with two equivalent Sm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra,  an edgeedge with one Sm(2)S6 octahedra, and edges with two equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. There are two inequivalent Sm sites. In the first Sm site, Sm(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form SmS6 octahedra that share corners with four equivalent Sm(2)S6 octahedra, corners with two equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sm(1)S6 octahedra, edges with two equivalent Sm(2)S6 octahedra, and edges with two equivalent Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. In the second Sm site, Sm(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form SmS6 octahedra that share corners with four equivalent Sm(1)S6 octahedra, corners with four equivalent Sm(2)S6 octahedra, corners with four equivalent Mg(1)S4 tetrahedra, edges with two equivalent Sm(1)S6 octahedra, and  an edgeedge with one Mg(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. 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 Sm(1), and two equivalent Sm(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sm(2), and two equivalent Sm(1) atoms. In the third S site, S(3) is bonded to one Mg(1), one Sm(2), and two equivalent Sm(1) atoms to form distorted corner-sharing SSm3Mg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm2MgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.828
_cell_length_b   8.108
_cell_length_c   6.607
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   740.670
_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
  Sm  Sm0  1  0.000  0.000  0.500  1.0
  Sm  Sm1  1  0.500  0.000  0.000  1.0
  Sm  Sm2  1  0.500  0.500  0.000  1.0
  Sm  Sm3  1  0.000  0.500  0.500  1.0
  Sm  Sm4  1  0.231  0.750  0.999  1.0
  Sm  Sm5  1  0.769  0.250  0.001  1.0
  Sm  Sm6  1  0.269  0.250  0.499  1.0
  Sm  Sm7  1  0.731  0.750  0.501  1.0
  Mg  Mg8  1  0.093  0.250  0.923  1.0
  Mg  Mg9  1  0.907  0.750  0.077  1.0
  Mg  Mg10  1  0.407  0.750  0.423  1.0
  Mg  Mg11  1  0.593  0.250  0.577  1.0
  S  S12  1  0.168  0.014  0.746  1.0
  S  S13  1  0.832  0.986  0.254  1.0
  S  S14  1  0.332  0.986  0.246  1.0
  S  S15  1  0.668  0.014  0.754  1.0
  S  S16  1  0.668  0.486  0.754  1.0
  S  S17  1  0.332  0.514  0.246  1.0
  S  S18  1  0.832  0.514  0.254  1.0
  S  S19  1  0.168  0.486  0.746  1.0
  S  S20  1  0.068  0.750  0.244  1.0
  S  S21  1  0.932  0.250  0.756  1.0
  S  S22  1  0.432  0.250  0.744  1.0
  S  S23  1  0.568  0.750  0.256  1.0
  S  S24  1  0.092  0.250  0.287  1.0
  S  S25  1  0.908  0.750  0.713  1.0
  S  S26  1  0.408  0.750  0.787  1.0
  S  S27  1  0.592  0.250  0.213  1.0
[/CIF]
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