The material structure described by MgLuCrS4 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 Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. 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 Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)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 Cr(1), and one Cr(2) 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 Cr(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuMgCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   7.494
_cell_length_c   7.505
_cell_angle_alpha   59.403
_cell_angle_beta   59.687
_cell_angle_gamma   59.646
_symmetry_Int_Tables_number   1
_cell_volume   298.437
_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  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.875  0.874  0.875  1.0
  Mg  Mg3  1  0.125  0.126  0.125  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.715  0.753  0.751  1.0
  S  S7  1  0.270  0.234  0.727  1.0
  S  S8  1  0.269  0.727  0.235  1.0
  S  S9  1  0.719  0.247  0.249  1.0
  S  S10  1  0.731  0.273  0.765  1.0
  S  S11  1  0.281  0.753  0.751  1.0
  S  S12  1  0.285  0.247  0.249  1.0
  S  S13  1  0.731  0.766  0.273  1.0
[/CIF]
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The material structure described by MgLuCrS4 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 Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. 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 Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Lu(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Cr(1)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 Cr(1), and one Cr(2) 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 Cr(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Lu(1), and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuMgCrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   7.494
_cell_length_c   7.505
_cell_angle_alpha   59.403
_cell_angle_beta   59.687
_cell_angle_gamma   59.646
_symmetry_Int_Tables_number   1
_cell_volume   298.437
_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  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.875  0.874  0.875  1.0
  Mg  Mg3  1  0.125  0.126  0.125  1.0
  Cr  Cr4  1  0.500  0.500  0.000  1.0
  Cr  Cr5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.715  0.753  0.751  1.0
  S  S7  1  0.270  0.234  0.727  1.0
  S  S8  1  0.269  0.727  0.235  1.0
  S  S9  1  0.719  0.247  0.249  1.0
  S  S10  1  0.731  0.273  0.765  1.0
  S  S11  1  0.281  0.753  0.751  1.0
  S  S12  1  0.285  0.247  0.249  1.0
  S  S13  1  0.731  0.766  0.273  1.0
[/CIF]
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