The compound described by LaTiS3 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Ti(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing TiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent La(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent La(1) and two equivalent Ti(1) atoms to form distorted SLa3Ti2 trigonal bipyramids that share corners with six equivalent S(3)La4Ti square pyramids, edges with four equivalent S(3)La4Ti square pyramids, and edges with four equivalent S(2)La3Ti2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent La(1) and one Ti(1) atom to form distorted SLa4Ti square pyramids that share corners with four equivalent S(3)La4Ti square pyramids, corners with six equivalent S(2)La3Ti2 trigonal bipyramids, edges with four equivalent S(3)La4Ti square pyramids, and edges with four equivalent S(2)La3Ti2 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.780
_cell_length_b   8.058
_cell_length_c   13.249
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.548
_cell_formula_units_Z   4
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  0.250  0.927  0.170  1.0
  La  La1  1  0.750  0.073  0.830  1.0
  La  La2  1  0.750  0.573  0.670  1.0
  La  La3  1  0.250  0.427  0.330  1.0
  Ti  Ti4  1  0.250  0.651  0.949  1.0
  Ti  Ti5  1  0.750  0.349  0.051  1.0
  Ti  Ti6  1  0.750  0.849  0.449  1.0
  Ti  Ti7  1  0.250  0.151  0.551  1.0
  S  S8  1  0.250  0.527  0.112  1.0
  S  S9  1  0.750  0.473  0.888  1.0
  S  S10  1  0.750  0.973  0.612  1.0
  S  S11  1  0.250  0.027  0.388  1.0
  S  S12  1  0.250  0.664  0.508  1.0
  S  S13  1  0.750  0.336  0.492  1.0
  S  S14  1  0.750  0.836  0.008  1.0
  S  S15  1  0.250  0.164  0.992  1.0
  S  S16  1  0.250  0.793  0.786  1.0
  S  S17  1  0.750  0.207  0.214  1.0
  S  S18  1  0.750  0.707  0.286  1.0
  S  S19  1  0.250  0.293  0.714  1.0
[/CIF]
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The compound described by LaTiS3 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent S(1), three equivalent S(2), and four equivalent S(3) atoms. Ti(1) is bonded to one S(3), two equivalent S(2), and three equivalent S(1) atoms to form edge-sharing TiS6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent La(1) and three equivalent Ti(1) atoms. In the second S site, S(2) is bonded to three equivalent La(1) and two equivalent Ti(1) atoms to form distorted SLa3Ti2 trigonal bipyramids that share corners with six equivalent S(3)La4Ti square pyramids, edges with four equivalent S(3)La4Ti square pyramids, and edges with four equivalent S(2)La3Ti2 trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent La(1) and one Ti(1) atom to form distorted SLa4Ti square pyramids that share corners with four equivalent S(3)La4Ti square pyramids, corners with six equivalent S(2)La3Ti2 trigonal bipyramids, edges with four equivalent S(3)La4Ti square pyramids, and edges with four equivalent S(2)La3Ti2 trigonal bipyramids. is represented by the CIF card [CIF]
data_LaTiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.780
_cell_length_b   8.058
_cell_length_c   13.249
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   403.548
_cell_formula_units_Z   4
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  0.250  0.927  0.170  1.0
  La  La1  1  0.750  0.073  0.830  1.0
  La  La2  1  0.750  0.573  0.670  1.0
  La  La3  1  0.250  0.427  0.330  1.0
  Ti  Ti4  1  0.250  0.651  0.949  1.0
  Ti  Ti5  1  0.750  0.349  0.051  1.0
  Ti  Ti6  1  0.750  0.849  0.449  1.0
  Ti  Ti7  1  0.250  0.151  0.551  1.0
  S  S8  1  0.250  0.527  0.112  1.0
  S  S9  1  0.750  0.473  0.888  1.0
  S  S10  1  0.750  0.973  0.612  1.0
  S  S11  1  0.250  0.027  0.388  1.0
  S  S12  1  0.250  0.664  0.508  1.0
  S  S13  1  0.750  0.336  0.492  1.0
  S  S14  1  0.750  0.836  0.008  1.0
  S  S15  1  0.250  0.164  0.992  1.0
  S  S16  1  0.250  0.793  0.786  1.0
  S  S17  1  0.750  0.207  0.214  1.0
  S  S18  1  0.750  0.707  0.286  1.0
  S  S19  1  0.250  0.293  0.714  1.0
[/CIF]
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