The material described by Mg2Lu3CrS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. Lu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LuS6 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. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six 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), two equivalent Lu(1), and one Cr(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_Lu3Mg2CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.600
_cell_length_c   7.679
_cell_angle_alpha   59.648
_cell_angle_beta   59.982
_cell_angle_gamma   59.652
_symmetry_Int_Tables_number   1
_cell_volume   315.178
_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  1.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.876  0.875  1.0
  Mg  Mg4  1  0.125  0.124  0.125  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.731  0.764  0.731  1.0
  S  S7  1  0.269  0.236  0.726  1.0
  S  S8  1  0.256  0.733  0.256  1.0
  S  S9  1  0.726  0.236  0.269  1.0
  S  S10  1  0.744  0.267  0.744  1.0
  S  S11  1  0.274  0.764  0.731  1.0
  S  S12  1  0.269  0.236  0.269  1.0
  S  S13  1  0.731  0.764  0.274  1.0
[/CIF]
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The material described by Mg2Lu3CrS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra and corners with nine equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-60°. Lu(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LuS6 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. Cr(1) is bonded to six equivalent S(1) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six 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), two equivalent Lu(1), and one Cr(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_Lu3Mg2CrS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.679
_cell_length_b   7.600
_cell_length_c   7.679
_cell_angle_alpha   59.648
_cell_angle_beta   59.982
_cell_angle_gamma   59.652
_symmetry_Int_Tables_number   1
_cell_volume   315.178
_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  1.000  1.0
  Lu  Lu2  1  0.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.876  0.875  1.0
  Mg  Mg4  1  0.125  0.124  0.125  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  S  S6  1  0.731  0.764  0.731  1.0
  S  S7  1  0.269  0.236  0.726  1.0
  S  S8  1  0.256  0.733  0.256  1.0
  S  S9  1  0.726  0.236  0.269  1.0
  S  S10  1  0.744  0.267  0.744  1.0
  S  S11  1  0.274  0.764  0.731  1.0
  S  S12  1  0.269  0.236  0.269  1.0
  S  S13  1  0.731  0.764  0.274  1.0
[/CIF]
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