The compound described by TiP2S6 crystallizes in the orthorhombic Fdd2 space group. Ti(1) is bonded in an octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Ti(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   11.306
_cell_angle_alpha   101.612
_cell_angle_beta   101.612
_cell_angle_gamma   109.685
_symmetry_Int_Tables_number   1
_cell_volume   469.851
_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  0.851  0.851  0.702  1.0
  Ti  Ti1  1  0.601  0.101  0.202  1.0
  P  P2  1  0.734  0.859  0.375  1.0
  P  P3  1  0.609  0.984  0.875  1.0
  P  P4  1  0.266  0.891  0.875  1.0
  P  P5  1  0.641  0.516  0.375  1.0
  S  S6  1  0.674  0.716  0.854  1.0
  S  S7  1  0.180  0.138  0.854  1.0
  S  S8  1  0.969  0.015  0.543  1.0
  S  S9  1  0.574  0.528  0.543  1.0
  S  S10  1  0.278  0.824  0.043  1.0
  S  S11  1  0.765  0.219  0.043  1.0
  S  S12  1  0.382  0.316  0.229  1.0
  S  S13  1  0.847  0.913  0.229  1.0
  S  S14  1  0.663  0.097  0.729  1.0
  S  S15  1  0.066  0.632  0.729  1.0
  S  S16  1  0.466  0.924  0.354  1.0
  S  S17  1  0.888  0.430  0.354  1.0
[/CIF]
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The compound described by TiP2S6 crystallizes in the orthorhombic Fdd2 space group. Ti(1) is bonded in an octahedral geometry to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms. P(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in an L-shaped geometry to one Ti(1) and one P(1) atom. is represented by the CIF file [CIF]
data_Ti(PS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.863
_cell_length_b   6.863
_cell_length_c   11.306
_cell_angle_alpha   101.612
_cell_angle_beta   101.612
_cell_angle_gamma   109.685
_symmetry_Int_Tables_number   1
_cell_volume   469.851
_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  0.851  0.851  0.702  1.0
  Ti  Ti1  1  0.601  0.101  0.202  1.0
  P  P2  1  0.734  0.859  0.375  1.0
  P  P3  1  0.609  0.984  0.875  1.0
  P  P4  1  0.266  0.891  0.875  1.0
  P  P5  1  0.641  0.516  0.375  1.0
  S  S6  1  0.674  0.716  0.854  1.0
  S  S7  1  0.180  0.138  0.854  1.0
  S  S8  1  0.969  0.015  0.543  1.0
  S  S9  1  0.574  0.528  0.543  1.0
  S  S10  1  0.278  0.824  0.043  1.0
  S  S11  1  0.765  0.219  0.043  1.0
  S  S12  1  0.382  0.316  0.229  1.0
  S  S13  1  0.847  0.913  0.229  1.0
  S  S14  1  0.663  0.097  0.729  1.0
  S  S15  1  0.066  0.632  0.729  1.0
  S  S16  1  0.466  0.924  0.354  1.0
  S  S17  1  0.888  0.430  0.354  1.0
[/CIF]
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