The material described by Mg2Cr3InS8 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 In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(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 Cr(1) atoms to form distorted corner-sharing SMgCr3 trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Mg2Cr3InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.387
_cell_length_b   7.387
_cell_length_c   7.387
_cell_angle_alpha   59.247
_cell_angle_beta   59.244
_cell_angle_gamma   59.244
_symmetry_Int_Tables_number   1
_cell_volume   280.132
_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
  Mg  Mg0  1  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  1.000  0.500  1.0
  In  In5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.736  0.736  0.736  1.0
  S  S7  1  0.250  0.250  0.717  1.0
  S  S8  1  0.250  0.717  0.250  1.0
  S  S9  1  0.717  0.250  0.250  1.0
  S  S10  1  0.750  0.283  0.750  1.0
  S  S11  1  0.283  0.750  0.750  1.0
  S  S12  1  0.264  0.264  0.264  1.0
  S  S13  1  0.750  0.750  0.283  1.0
[/CIF]
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The material described by Mg2Cr3InS8 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 In(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. In(1) is bonded to six equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Cr(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 Cr(1) atoms to form distorted corner-sharing SMgCr3 trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent Cr(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Mg2Cr3InS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.387
_cell_length_b   7.387
_cell_length_c   7.387
_cell_angle_alpha   59.247
_cell_angle_beta   59.244
_cell_angle_gamma   59.244
_symmetry_Int_Tables_number   1
_cell_volume   280.132
_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
  Mg  Mg0  1  0.875  0.875  0.875  1.0
  Mg  Mg1  1  0.125  0.125  0.125  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cr  Cr4  1  0.500  1.000  0.500  1.0
  In  In5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.736  0.736  0.736  1.0
  S  S7  1  0.250  0.250  0.717  1.0
  S  S8  1  0.250  0.717  0.250  1.0
  S  S9  1  0.717  0.250  0.250  1.0
  S  S10  1  0.750  0.283  0.750  1.0
  S  S11  1  0.283  0.750  0.750  1.0
  S  S12  1  0.264  0.264  0.264  1.0
  S  S13  1  0.750  0.750  0.283  1.0
[/CIF]
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