The material structure described by Mg2Lu3VS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with three equivalent V(1)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent V(1)S6 octahedra. In the second Lu site, Lu(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form LuS6 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. 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 Lu(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. There are three 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), one Lu(2), and one V(1) atom. 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. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Lu(2), and two equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.599
_cell_length_c   7.709
_cell_angle_alpha   59.669
_cell_angle_beta   59.923
_cell_angle_gamma   59.561
_symmetry_Int_Tables_number   1
_cell_volume   316.725
_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
  Lu  Lu1  1  0.500  0.500  0.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.875  1.0
  Mg  Mg4  1  0.125  0.126  0.125  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.733  0.762  0.733  1.0
  S  S7  1  0.268  0.238  0.727  1.0
  S  S8  1  0.256  0.733  0.256  1.0
  S  S9  1  0.727  0.238  0.268  1.0
  S  S10  1  0.744  0.267  0.744  1.0
  S  S11  1  0.273  0.762  0.732  1.0
  S  S12  1  0.267  0.238  0.267  1.0
  S  S13  1  0.732  0.762  0.273  1.0
[/CIF]
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The material structure described by Mg2Lu3VS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(2)S6 octahedra, corners with three equivalent V(1)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent V(1)S6 octahedra. In the second Lu site, Lu(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form LuS6 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. 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 Lu(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. There are three 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), one Lu(2), and one V(1) atom. 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. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Lu(2), and two equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   7.599
_cell_length_c   7.709
_cell_angle_alpha   59.669
_cell_angle_beta   59.923
_cell_angle_gamma   59.561
_symmetry_Int_Tables_number   1
_cell_volume   316.725
_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
  Lu  Lu1  1  0.500  0.500  0.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.875  1.0
  Mg  Mg4  1  0.125  0.126  0.125  1.0
  V  V5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.733  0.762  0.733  1.0
  S  S7  1  0.268  0.238  0.727  1.0
  S  S8  1  0.256  0.733  0.256  1.0
  S  S9  1  0.727  0.238  0.268  1.0
  S  S10  1  0.744  0.267  0.744  1.0
  S  S11  1  0.273  0.762  0.732  1.0
  S  S12  1  0.267  0.238  0.267  1.0
  S  S13  1  0.732  0.762  0.273  1.0
[/CIF]
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