The material structure described by MgLaTiS4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra, corners with three equivalent La(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra, and corners with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second La site, La(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(2), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Ti(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgTiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   7.800
_cell_length_c   7.773
_cell_angle_alpha   57.808
_cell_angle_beta   58.575
_cell_angle_gamma   58.904
_symmetry_Int_Tables_number   1
_cell_volume   334.162
_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
  La  La0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.876  0.874  0.874  1.0
  Mg  Mg3  1  0.124  0.126  0.126  1.0
  Ti  Ti4  1  0.500  0.500  1.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.710  0.759  0.760  1.0
  S  S7  1  0.273  0.218  0.736  1.0
  S  S8  1  0.273  0.736  0.218  1.0
  S  S9  1  0.729  0.241  0.240  1.0
  S  S10  1  0.727  0.264  0.782  1.0
  S  S11  1  0.271  0.759  0.760  1.0
  S  S12  1  0.290  0.241  0.240  1.0
  S  S13  1  0.727  0.782  0.264  1.0
[/CIF]
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The material structure described by MgLaTiS4 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra, corners with three equivalent La(2)S6 octahedra, corners with three equivalent Ti(1)S6 octahedra, and corners with three equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second La site, La(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, edges with two equivalent La(2)S6 octahedra, and edges with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(2), one Ti(1), and one Ti(2) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Ti(2) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one La(2), and one Ti(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one Ti(1), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgTiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   7.800
_cell_length_c   7.773
_cell_angle_alpha   57.808
_cell_angle_beta   58.575
_cell_angle_gamma   58.904
_symmetry_Int_Tables_number   1
_cell_volume   334.162
_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
  La  La0  1  0.500  0.500  0.500  1.0
  La  La1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.876  0.874  0.874  1.0
  Mg  Mg3  1  0.124  0.126  0.126  1.0
  Ti  Ti4  1  0.500  0.500  1.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.710  0.759  0.760  1.0
  S  S7  1  0.273  0.218  0.736  1.0
  S  S8  1  0.273  0.736  0.218  1.0
  S  S9  1  0.729  0.241  0.240  1.0
  S  S10  1  0.727  0.264  0.782  1.0
  S  S11  1  0.271  0.759  0.760  1.0
  S  S12  1  0.290  0.241  0.240  1.0
  S  S13  1  0.727  0.782  0.264  1.0
[/CIF]
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