The material structure described by MgLuVS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Lu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LuS6 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. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Lu(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), one Lu(1), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuMgVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.503
_cell_length_c   7.499
_cell_angle_alpha   59.602
_cell_angle_beta   59.684
_cell_angle_gamma   59.674
_symmetry_Int_Tables_number   1
_cell_volume   298.974
_cell_formula_units_Z   2
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
  Lu  Lu1  1  1.000  0.500  0.500  1.0
  Mg  Mg2  1  0.877  0.874  0.873  1.0
  Mg  Mg3  1  0.123  0.126  0.127  1.0
  V  V4  1  0.500  0.500  1.000  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.718  0.751  0.751  1.0
  S  S7  1  0.268  0.237  0.728  1.0
  S  S8  1  0.267  0.728  0.237  1.0
  S  S9  1  0.720  0.249  0.249  1.0
  S  S10  1  0.733  0.272  0.763  1.0
  S  S11  1  0.280  0.751  0.751  1.0
  S  S12  1  0.282  0.249  0.249  1.0
  S  S13  1  0.732  0.763  0.272  1.0
[/CIF]
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The material structure described by MgLuVS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Lu(1)S6 octahedra and corners with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-64°. Lu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LuS6 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. V(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent V(1)S6 octahedra, and edges with four equivalent Lu(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), one Lu(1), and two equivalent V(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuMgVS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.574
_cell_length_b   7.503
_cell_length_c   7.499
_cell_angle_alpha   59.602
_cell_angle_beta   59.684
_cell_angle_gamma   59.674
_symmetry_Int_Tables_number   1
_cell_volume   298.974
_cell_formula_units_Z   2
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
  Lu  Lu1  1  1.000  0.500  0.500  1.0
  Mg  Mg2  1  0.877  0.874  0.873  1.0
  Mg  Mg3  1  0.123  0.126  0.127  1.0
  V  V4  1  0.500  0.500  1.000  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.718  0.751  0.751  1.0
  S  S7  1  0.268  0.237  0.728  1.0
  S  S8  1  0.267  0.728  0.237  1.0
  S  S9  1  0.720  0.249  0.249  1.0
  S  S10  1  0.733  0.272  0.763  1.0
  S  S11  1  0.280  0.751  0.751  1.0
  S  S12  1  0.282  0.249  0.249  1.0
  S  S13  1  0.732  0.763  0.272  1.0
[/CIF]
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