The structure described by MgTiGaS4 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 Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and corners with six equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Ga(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ga(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.372
_cell_length_c   7.384
_cell_angle_alpha   58.868
_cell_angle_beta   59.870
_cell_angle_gamma   59.827
_symmetry_Int_Tables_number   1
_cell_volume   282.137
_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
  Mg  Mg0  1  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  Ti  Ti2  1  0.500  0.500  1.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.741  0.739  0.739  1.0
  S  S7  1  0.267  0.251  0.715  1.0
  S  S8  1  0.267  0.716  0.251  1.0
  S  S9  1  0.719  0.261  0.261  1.0
  S  S10  1  0.733  0.284  0.749  1.0
  S  S11  1  0.281  0.739  0.739  1.0
  S  S12  1  0.259  0.261  0.261  1.0
  S  S13  1  0.733  0.749  0.285  1.0
[/CIF]
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The structure described by MgTiGaS4 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 Ti(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and corners with six equivalent Ga(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-61°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Ga(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ga(1) atoms. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ga(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTiGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.412
_cell_length_b   7.372
_cell_length_c   7.384
_cell_angle_alpha   58.868
_cell_angle_beta   59.870
_cell_angle_gamma   59.827
_symmetry_Int_Tables_number   1
_cell_volume   282.137
_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
  Mg  Mg0  1  0.875  0.876  0.875  1.0
  Mg  Mg1  1  0.125  0.124  0.125  1.0
  Ti  Ti2  1  0.500  0.500  1.000  1.0
  Ti  Ti3  1  0.500  0.000  0.500  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  1.000  0.500  0.500  1.0
  S  S6  1  0.741  0.739  0.739  1.0
  S  S7  1  0.267  0.251  0.715  1.0
  S  S8  1  0.267  0.716  0.251  1.0
  S  S9  1  0.719  0.261  0.261  1.0
  S  S10  1  0.733  0.284  0.749  1.0
  S  S11  1  0.281  0.739  0.739  1.0
  S  S12  1  0.259  0.261  0.261  1.0
  S  S13  1  0.733  0.749  0.285  1.0
[/CIF]
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