The material structure described by Mg2Sm3WS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra and corners with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. Sm(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SmS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Sm(1)S6 octahedra. W(1) is bonded to six equivalent S(1) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Sm(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sm(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3Mg2WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.950
_cell_length_b   7.774
_cell_length_c   7.950
_cell_angle_alpha   59.250
_cell_angle_beta   59.998
_cell_angle_gamma   59.252
_symmetry_Int_Tables_number   1
_cell_volume   343.414
_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
  Sm  Sm0  1  0.500  0.500  0.500  1.0
  Sm  Sm1  1  0.500  0.500  0.000  1.0
  Sm  Sm2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.876  0.875  1.0
  Mg  Mg4  1  0.125  0.124  0.125  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.731  0.772  0.731  1.0
  S  S7  1  0.269  0.228  0.734  1.0
  S  S8  1  0.254  0.739  0.254  1.0
  S  S9  1  0.734  0.228  0.269  1.0
  S  S10  1  0.746  0.261  0.746  1.0
  S  S11  1  0.266  0.772  0.731  1.0
  S  S12  1  0.269  0.228  0.269  1.0
  S  S13  1  0.731  0.772  0.266  1.0
[/CIF]
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The material structure described by Mg2Sm3WS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent W(1)S6 octahedra and corners with nine equivalent Sm(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-60°. Sm(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SmS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent W(1)S6 octahedra, and edges with four equivalent Sm(1)S6 octahedra. W(1) is bonded to six equivalent S(1) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Sm(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Sm(1), and one W(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Sm(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sm3Mg2WS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.950
_cell_length_b   7.774
_cell_length_c   7.950
_cell_angle_alpha   59.250
_cell_angle_beta   59.998
_cell_angle_gamma   59.252
_symmetry_Int_Tables_number   1
_cell_volume   343.414
_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
  Sm  Sm0  1  0.500  0.500  0.500  1.0
  Sm  Sm1  1  0.500  0.500  0.000  1.0
  Sm  Sm2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.876  0.875  1.0
  Mg  Mg4  1  0.125  0.124  0.125  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.731  0.772  0.731  1.0
  S  S7  1  0.269  0.228  0.734  1.0
  S  S8  1  0.254  0.739  0.254  1.0
  S  S9  1  0.734  0.228  0.269  1.0
  S  S10  1  0.746  0.261  0.746  1.0
  S  S11  1  0.266  0.772  0.731  1.0
  S  S12  1  0.269  0.228  0.269  1.0
  S  S13  1  0.731  0.772  0.266  1.0
[/CIF]
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