The material described by Mg2YW3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_YMg2W3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   7.453
_cell_angle_alpha   60.307
_cell_angle_beta   60.276
_cell_angle_gamma   60.389
_symmetry_Int_Tables_number   1
_cell_volume   295.225
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.875  0.875  0.875  1.0
  Mg  Mg2  1  0.125  0.125  0.125  1.0
  W  W3  1  0.500  0.500  1.000  1.0
  W  W4  1  1.000  0.500  0.500  1.0
  W  W5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.245  0.245  0.725  1.0
  S  S8  1  0.245  0.725  0.245  1.0
  S  S9  1  0.725  0.245  0.245  1.0
  S  S10  1  0.755  0.275  0.755  1.0
  S  S11  1  0.275  0.755  0.755  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.755  0.755  0.275  1.0
[/CIF]
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The material described by Mg2YW3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Y(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Y(1) is bonded to six equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent W(1)S6 octahedra. W(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form WS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent W(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1) and three equivalent W(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Y(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_YMg2W3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.457
_cell_length_b   7.457
_cell_length_c   7.453
_cell_angle_alpha   60.307
_cell_angle_beta   60.276
_cell_angle_gamma   60.389
_symmetry_Int_Tables_number   1
_cell_volume   295.225
_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
  Y  Y0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.875  0.875  0.875  1.0
  Mg  Mg2  1  0.125  0.125  0.125  1.0
  W  W3  1  0.500  0.500  1.000  1.0
  W  W4  1  1.000  0.500  0.500  1.0
  W  W5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.245  0.245  0.725  1.0
  S  S8  1  0.245  0.725  0.245  1.0
  S  S9  1  0.725  0.245  0.245  1.0
  S  S10  1  0.755  0.275  0.755  1.0
  S  S11  1  0.275  0.755  0.755  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.755  0.755  0.275  1.0
[/CIF]
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