The crystal structure described by Mg2LaTi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-71°. La(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)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(2), and two equivalent S(3) 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 Ti(1)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) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are three 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(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one Ti(1), 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), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LaMg2Ti3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   7.758
_cell_length_c   7.753
_cell_angle_alpha   56.258
_cell_angle_beta   56.174
_cell_angle_gamma   56.154
_symmetry_Int_Tables_number   1
_cell_volume   300.683
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.872  0.873  0.871  1.0
  Mg  Mg2  1  0.128  0.127  0.129  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.741  0.742  1.0
  S  S7  1  0.239  0.240  0.728  1.0
  S  S8  1  0.239  0.728  0.240  1.0
  S  S9  1  0.728  0.239  0.240  1.0
  S  S10  1  0.761  0.272  0.760  1.0
  S  S11  1  0.272  0.761  0.760  1.0
  S  S12  1  0.258  0.259  0.258  1.0
  S  S13  1  0.761  0.760  0.272  1.0
[/CIF]
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The crystal structure described by Mg2LaTi3S8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent La(1)S6 octahedra, corners with three equivalent Ti(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-71°. La(1) is bonded to two equivalent S(3) and four equivalent S(2) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)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(2), and two equivalent S(3) 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 Ti(1)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) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent La(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are three 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(2), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one La(1), one Ti(1), 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), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LaMg2Ti3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.753
_cell_length_b   7.758
_cell_length_c   7.753
_cell_angle_alpha   56.258
_cell_angle_beta   56.174
_cell_angle_gamma   56.154
_symmetry_Int_Tables_number   1
_cell_volume   300.683
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.872  0.873  0.871  1.0
  Mg  Mg2  1  0.128  0.127  0.129  1.0
  Ti  Ti3  1  0.500  0.500  1.000  1.0
  Ti  Ti4  1  1.000  0.500  0.500  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.742  0.741  0.742  1.0
  S  S7  1  0.239  0.240  0.728  1.0
  S  S8  1  0.239  0.728  0.240  1.0
  S  S9  1  0.728  0.239  0.240  1.0
  S  S10  1  0.761  0.272  0.760  1.0
  S  S11  1  0.272  0.761  0.760  1.0
  S  S12  1  0.258  0.259  0.258  1.0
  S  S13  1  0.761  0.760  0.272  1.0
[/CIF]
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