The material structure described by Mg2LuV3S8 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 V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. 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 V(1)S6 octahedra. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Lu(1), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LuMg2V3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.414
_cell_length_b   7.408
_cell_length_c   7.406
_cell_angle_alpha   59.502
_cell_angle_beta   59.520
_cell_angle_gamma   59.482
_symmetry_Int_Tables_number   1
_cell_volume   284.343
_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  0.874  0.874  1.0
  Mg  Mg2  1  0.125  0.126  0.126  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.738  0.738  1.0
  S  S7  1  0.248  0.248  0.722  1.0
  S  S8  1  0.248  0.722  0.248  1.0
  S  S9  1  0.722  0.248  0.248  1.0
  S  S10  1  0.752  0.278  0.752  1.0
  S  S11  1  0.278  0.752  0.752  1.0
  S  S12  1  0.261  0.262  0.262  1.0
  S  S13  1  0.752  0.752  0.278  1.0
[/CIF]
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The material structure described by Mg2LuV3S8 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 V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. 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 V(1)S6 octahedra. V(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent V(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and three equivalent V(1) atoms to form distorted corner-sharing SMgV3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Lu(1), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LuMg2V3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.414
_cell_length_b   7.408
_cell_length_c   7.406
_cell_angle_alpha   59.502
_cell_angle_beta   59.520
_cell_angle_gamma   59.482
_symmetry_Int_Tables_number   1
_cell_volume   284.343
_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  0.874  0.874  1.0
  Mg  Mg2  1  0.125  0.126  0.126  1.0
  V  V3  1  0.500  0.500  1.000  1.0
  V  V4  1  1.000  0.500  0.500  1.0
  V  V5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.739  0.738  0.738  1.0
  S  S7  1  0.248  0.248  0.722  1.0
  S  S8  1  0.248  0.722  0.248  1.0
  S  S9  1  0.722  0.248  0.248  1.0
  S  S10  1  0.752  0.278  0.752  1.0
  S  S11  1  0.278  0.752  0.752  1.0
  S  S12  1  0.261  0.262  0.262  1.0
  S  S13  1  0.752  0.752  0.278  1.0
[/CIF]
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