The material described by Mg2Mo3InS8 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 Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Mo(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 Mo(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 Mo(1) atoms to form distorted corner-sharing SMgMo3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Mg2InMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.526
_cell_length_b   7.525
_cell_length_c   7.525
_cell_angle_alpha   59.617
_cell_angle_beta   59.599
_cell_angle_gamma   59.554
_symmetry_Int_Tables_number   1
_cell_volume   298.524
_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
  In  In2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.739  0.739  0.739  1.0
  S  S7  1  0.253  0.253  0.721  1.0
  S  S8  1  0.253  0.721  0.253  1.0
  S  S9  1  0.721  0.253  0.253  1.0
  S  S10  1  0.747  0.279  0.747  1.0
  S  S11  1  0.279  0.747  0.747  1.0
  S  S12  1  0.261  0.261  0.261  1.0
  S  S13  1  0.747  0.747  0.279  1.0
[/CIF]
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The material described by Mg2Mo3InS8 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 Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. Mo(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Mo(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 Mo(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 Mo(1) atoms to form distorted corner-sharing SMgMo3 trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Mo(1), and one In(1) atom. is represented by the CIF card [CIF]
data_Mg2InMo3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.526
_cell_length_b   7.525
_cell_length_c   7.525
_cell_angle_alpha   59.617
_cell_angle_beta   59.599
_cell_angle_gamma   59.554
_symmetry_Int_Tables_number   1
_cell_volume   298.524
_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
  In  In2  1  0.500  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.000  0.500  0.500  1.0
  Mo  Mo5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.739  0.739  0.739  1.0
  S  S7  1  0.253  0.253  0.721  1.0
  S  S8  1  0.253  0.721  0.253  1.0
  S  S9  1  0.721  0.253  0.253  1.0
  S  S10  1  0.747  0.279  0.747  1.0
  S  S11  1  0.279  0.747  0.747  1.0
  S  S12  1  0.261  0.261  0.261  1.0
  S  S13  1  0.747  0.747  0.279  1.0
[/CIF]
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