The compound described by TiP2S6 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(9) atom to form TiS6 octahedra that share  a cornercorner with one P(1)PS3 tetrahedra and  a cornercorner with one P(4)PS3 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(8) atom to form TiS6 octahedra that share  an edgeedge with one P(1)PS3 tetrahedra and  an edgeedge with one P(4)PS3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one P(4), one S(11), one S(3), and one S(8) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 74°. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(6), and one S(9) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(2), and one S(5) atom. In the fourth P site, P(4) is bonded to one P(1), one S(12), one S(4), and one S(7) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one Ti(1) and one P(4) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ti(2) and one P(3) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Ti(2) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. In the eighth S site, S(8) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the twelfth S site, S(12) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. is represented by the CIF card [CIF]
data_Ti(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.096
_cell_length_b   11.396
_cell_length_c   7.054
_cell_angle_alpha   78.038
_cell_angle_beta   67.176
_cell_angle_gamma   34.785
_symmetry_Int_Tables_number   1
_cell_volume   499.741
_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
  Ti  Ti0  1  0.847  0.851  0.151  1.0
  Ti  Ti1  1  0.101  0.102  0.405  1.0
  P  P2  1  0.524  0.851  0.351  1.0
  P  P3  1  0.892  0.981  0.741  1.0
  P  P4  1  0.973  0.898  0.399  1.0
  P  P5  1  0.850  0.525  0.272  1.0
  S  S6  1  0.129  0.724  0.828  1.0
  S  S7  1  0.723  0.132  0.325  1.0
  S  S8  1  0.535  0.011  0.420  1.0
  S  S9  1  0.011  0.529  0.040  1.0
  S  S10  1  0.204  0.836  0.244  1.0
  S  S11  1  0.831  0.210  0.713  1.0
  S  S12  1  0.916  0.316  0.161  1.0
  S  S13  1  0.307  0.920  0.615  1.0
  S  S14  1  0.643  0.089  0.941  1.0
  S  S15  1  0.090  0.641  0.336  1.0
  S  S16  1  0.421  0.928  0.118  1.0
  S  S17  1  0.917  0.435  0.531  1.0
[/CIF]
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The compound described by TiP2S6 crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one S(1), one S(10), one S(2), one S(3), one S(4), and one S(9) atom to form TiS6 octahedra that share  a cornercorner with one P(1)PS3 tetrahedra and  a cornercorner with one P(4)PS3 tetrahedra. In the second Ti site, Ti(2) is bonded to one S(11), one S(12), one S(5), one S(6), one S(7), and one S(8) atom to form TiS6 octahedra that share  an edgeedge with one P(1)PS3 tetrahedra and  an edgeedge with one P(4)PS3 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one P(4), one S(11), one S(3), and one S(8) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 74°. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(6), and one S(9) atom. In the third P site, P(3) is bonded in a distorted trigonal non-coplanar geometry to one S(10), one S(2), and one S(5) atom. In the fourth P site, P(4) is bonded to one P(1), one S(12), one S(4), and one S(7) atom to form distorted PPS3 tetrahedra that share  a cornercorner with one Ti(1)S6 octahedra and  an edgeedge with one Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are twelve inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the second S site, S(2) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the fourth S site, S(4) is bonded in a water-like geometry to one Ti(1) and one P(4) atom. In the fifth S site, S(5) is bonded in a water-like geometry to one Ti(2) and one P(3) atom. In the sixth S site, S(6) is bonded in a water-like geometry to one Ti(2) and one P(2) atom. In the seventh S site, S(7) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. In the eighth S site, S(8) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the ninth S site, S(9) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the tenth S site, S(10) is bonded in an L-shaped geometry to one Ti(1) and one P(3) atom. In the eleventh S site, S(11) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the twelfth S site, S(12) is bonded in an L-shaped geometry to one Ti(2) and one P(4) atom. is represented by the CIF card [CIF]
data_Ti(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.096
_cell_length_b   11.396
_cell_length_c   7.054
_cell_angle_alpha   78.038
_cell_angle_beta   67.176
_cell_angle_gamma   34.785
_symmetry_Int_Tables_number   1
_cell_volume   499.741
_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
  Ti  Ti0  1  0.847  0.851  0.151  1.0
  Ti  Ti1  1  0.101  0.102  0.405  1.0
  P  P2  1  0.524  0.851  0.351  1.0
  P  P3  1  0.892  0.981  0.741  1.0
  P  P4  1  0.973  0.898  0.399  1.0
  P  P5  1  0.850  0.525  0.272  1.0
  S  S6  1  0.129  0.724  0.828  1.0
  S  S7  1  0.723  0.132  0.325  1.0
  S  S8  1  0.535  0.011  0.420  1.0
  S  S9  1  0.011  0.529  0.040  1.0
  S  S10  1  0.204  0.836  0.244  1.0
  S  S11  1  0.831  0.210  0.713  1.0
  S  S12  1  0.916  0.316  0.161  1.0
  S  S13  1  0.307  0.920  0.615  1.0
  S  S14  1  0.643  0.089  0.941  1.0
  S  S15  1  0.090  0.641  0.336  1.0
  S  S16  1  0.421  0.928  0.118  1.0
  S  S17  1  0.917  0.435  0.531  1.0
[/CIF]
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