The crystal structure described by Mg2La3TiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. La(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent La(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent La(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Mg2TiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   7.947
_cell_length_c   8.094
_cell_angle_alpha   59.387
_cell_angle_beta   59.997
_cell_angle_gamma   59.377
_symmetry_Int_Tables_number   1
_cell_volume   364.782
_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
  La  La1  1  0.500  0.500  0.000  1.0
  La  La2  1  1.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.875  1.0
  Mg  Mg4  1  0.125  0.125  0.125  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.778  0.730  1.0
  S  S7  1  0.270  0.222  0.737  1.0
  S  S8  1  0.251  0.746  0.251  1.0
  S  S9  1  0.737  0.222  0.271  1.0
  S  S10  1  0.749  0.254  0.749  1.0
  S  S11  1  0.263  0.778  0.729  1.0
  S  S12  1  0.270  0.222  0.270  1.0
  S  S13  1  0.730  0.778  0.263  1.0
[/CIF]
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The crystal structure described by Mg2La3TiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent La(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. La(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form LaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent La(1)S6 octahedra. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent La(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent La(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Mg2TiS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.096
_cell_length_b   7.947
_cell_length_c   8.094
_cell_angle_alpha   59.387
_cell_angle_beta   59.997
_cell_angle_gamma   59.377
_symmetry_Int_Tables_number   1
_cell_volume   364.782
_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
  La  La1  1  0.500  0.500  0.000  1.0
  La  La2  1  1.000  0.500  0.500  1.0
  Mg  Mg3  1  0.875  0.874  0.875  1.0
  Mg  Mg4  1  0.125  0.125  0.125  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.730  0.778  0.730  1.0
  S  S7  1  0.270  0.222  0.737  1.0
  S  S8  1  0.251  0.746  0.251  1.0
  S  S9  1  0.737  0.222  0.271  1.0
  S  S10  1  0.749  0.254  0.749  1.0
  S  S11  1  0.263  0.778  0.729  1.0
  S  S12  1  0.270  0.222  0.270  1.0
  S  S13  1  0.730  0.778  0.263  1.0
[/CIF]
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