The compound described by Mg2LuW3S8 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 Lu(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Lu(1) is bonded to six equivalent S(2) atoms to form LuS6 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 Lu(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 Lu(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_LuMg2W3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.417
_cell_length_b   7.418
_cell_length_c   7.419
_cell_angle_alpha   60.363
_cell_angle_beta   60.358
_cell_angle_gamma   60.320
_symmetry_Int_Tables_number   1
_cell_volume   290.927
_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
  Lu  Lu0  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  0.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.248  0.248  0.724  1.0
  S  S8  1  0.248  0.724  0.248  1.0
  S  S9  1  0.724  0.248  0.248  1.0
  S  S10  1  0.752  0.276  0.752  1.0
  S  S11  1  0.276  0.752  0.752  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.752  0.752  0.276  1.0
[/CIF]
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The compound described by Mg2LuW3S8 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 Lu(1)S6 octahedra and corners with nine equivalent W(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Lu(1) is bonded to six equivalent S(2) atoms to form LuS6 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 Lu(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 Lu(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_LuMg2W3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.417
_cell_length_b   7.418
_cell_length_c   7.419
_cell_angle_alpha   60.363
_cell_angle_beta   60.358
_cell_angle_gamma   60.320
_symmetry_Int_Tables_number   1
_cell_volume   290.927
_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
  Lu  Lu0  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  0.000  0.500  0.500  1.0
  W  W5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.738  0.738  0.738  1.0
  S  S7  1  0.248  0.248  0.724  1.0
  S  S8  1  0.248  0.724  0.248  1.0
  S  S9  1  0.724  0.248  0.248  1.0
  S  S10  1  0.752  0.276  0.752  1.0
  S  S11  1  0.276  0.752  0.752  1.0
  S  S12  1  0.262  0.262  0.262  1.0
  S  S13  1  0.752  0.752  0.276  1.0
[/CIF]
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