The material structure described by Mg2TiIn3S8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(4), and two equivalent S(5) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. Ti(1) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), one In(1), and one In(2) atom. In the third S site, S(3) is bonded to one Mg(2), one In(1), and two equivalent In(2) atoms to form distorted corner-sharing SMgIn3 trigonal pyramids. In the fourth S site, S(4) is bonded to one Mg(1), one In(1), and two equivalent In(2) atoms to form distorted corner-sharing SMgIn3 trigonal pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one In(1), and one In(2) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiIn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.649
_cell_length_b   7.598
_cell_length_c   7.648
_cell_angle_alpha   59.822
_cell_angle_beta   59.985
_cell_angle_gamma   59.776
_symmetry_Int_Tables_number   1
_cell_volume   313.320
_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  0.874  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  In  In4  1  0.500  0.500  0.000  1.0
  In  In5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.734  0.758  0.734  1.0
  S  S7  1  0.266  0.242  0.726  1.0
  S  S8  1  0.258  0.727  0.258  1.0
  S  S9  1  0.726  0.242  0.266  1.0
  S  S10  1  0.742  0.274  0.742  1.0
  S  S11  1  0.274  0.758  0.734  1.0
  S  S12  1  0.267  0.241  0.267  1.0
  S  S13  1  0.734  0.758  0.274  1.0
[/CIF]
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The material structure described by Mg2TiIn3S8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one S(1), one S(4), and two equivalent S(5) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent In(1)S6 octahedra, and corners with six equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. Ti(1) is bonded to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms to form TiS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. In the second In site, In(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form InS6 octahedra that share corners with three equivalent Mg(1)S4 tetrahedra, corners with three equivalent Mg(2)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent In(1)S6 octahedra, and edges with two equivalent In(2)S6 octahedra. There are six inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), one In(1), and one In(2) atom. In the third S site, S(3) is bonded to one Mg(2), one In(1), and two equivalent In(2) atoms to form distorted corner-sharing SMgIn3 trigonal pyramids. In the fourth S site, S(4) is bonded to one Mg(1), one In(1), and two equivalent In(2) atoms to form distorted corner-sharing SMgIn3 trigonal pyramids. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), one In(1), and one In(2) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Mg(2), one Ti(1), and two equivalent In(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg2TiIn3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.649
_cell_length_b   7.598
_cell_length_c   7.648
_cell_angle_alpha   59.822
_cell_angle_beta   59.985
_cell_angle_gamma   59.776
_symmetry_Int_Tables_number   1
_cell_volume   313.320
_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  0.874  0.876  0.875  1.0
  Mg  Mg1  1  0.126  0.124  0.125  1.0
  Ti  Ti2  1  0.500  1.000  0.500  1.0
  In  In3  1  0.500  0.500  0.500  1.0
  In  In4  1  0.500  0.500  0.000  1.0
  In  In5  1  0.000  0.500  0.500  1.0
  S  S6  1  0.734  0.758  0.734  1.0
  S  S7  1  0.266  0.242  0.726  1.0
  S  S8  1  0.258  0.727  0.258  1.0
  S  S9  1  0.726  0.242  0.266  1.0
  S  S10  1  0.742  0.274  0.742  1.0
  S  S11  1  0.274  0.758  0.734  1.0
  S  S12  1  0.267  0.241  0.267  1.0
  S  S13  1  0.734  0.758  0.274  1.0
[/CIF]
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