The material described by KTiPS5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(1), and four equivalent S(2) atoms. Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form PS4 tetrahedra that share edges with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one P(1) atom. In the second S site, S(2) is bonded to four equivalent K(1) and one P(1) atom to form distorted SK4P square pyramids that share corners with four equivalent S(2)K4P square pyramids, corners with three equivalent S(3)KTi2P trigonal pyramids, edges with four equivalent S(2)K4P square pyramids, and  an edgeedge with one S(3)KTi2P trigonal pyramid. In the third S site, S(3) is bonded to one K(1), two equivalent Ti(1), and one P(1) atom to form distorted SKTi2P trigonal pyramids that share corners with three equivalent S(2)K4P square pyramids,  an edgeedge with one S(2)K4P square pyramid, and  an edgeedge with one S(3)KTi2P trigonal pyramid. In the fourth S site, S(4) is bonded in an L-shaped geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KTiPS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.685
_cell_length_b   9.685
_cell_length_c   6.578
_cell_angle_alpha   81.955
_cell_angle_beta   81.955
_cell_angle_gamma   43.452
_symmetry_Int_Tables_number   1
_cell_volume   419.540
_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
  K  K0  1  0.769  0.769  0.735  1.0
  K  K1  1  0.231  0.231  0.265  1.0
  Ti  Ti2  1  0.778  0.222  0.500  1.0
  Ti  Ti3  1  0.222  0.778  0.500  1.0
  P  P4  1  0.368  0.368  0.708  1.0
  P  P5  1  0.632  0.632  0.292  1.0
  S  S6  1  0.817  0.353  0.177  1.0
  S  S7  1  0.744  0.744  0.245  1.0
  S  S8  1  0.183  0.647  0.823  1.0
  S  S9  1  0.416  0.416  0.399  1.0
  S  S10  1  0.647  0.183  0.823  1.0
  S  S11  1  0.940  0.940  0.331  1.0
  S  S12  1  0.060  0.060  0.669  1.0
  S  S13  1  0.584  0.584  0.601  1.0
  S  S14  1  0.353  0.817  0.177  1.0
  S  S15  1  0.256  0.256  0.755  1.0
[/CIF]
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The material described by KTiPS5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 8-coordinate geometry to one S(3), one S(4), two equivalent S(1), and four equivalent S(2) atoms. Ti(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted TiS6 octahedra that share edges with two equivalent Ti(1)S6 octahedra and edges with two equivalent P(1)S4 tetrahedra. P(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form PS4 tetrahedra that share edges with two equivalent Ti(1)S6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one P(1) atom. In the second S site, S(2) is bonded to four equivalent K(1) and one P(1) atom to form distorted SK4P square pyramids that share corners with four equivalent S(2)K4P square pyramids, corners with three equivalent S(3)KTi2P trigonal pyramids, edges with four equivalent S(2)K4P square pyramids, and  an edgeedge with one S(3)KTi2P trigonal pyramid. In the third S site, S(3) is bonded to one K(1), two equivalent Ti(1), and one P(1) atom to form distorted SKTi2P trigonal pyramids that share corners with three equivalent S(2)K4P square pyramids,  an edgeedge with one S(2)K4P square pyramid, and  an edgeedge with one S(3)KTi2P trigonal pyramid. In the fourth S site, S(4) is bonded in an L-shaped geometry to one K(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_KTiPS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.685
_cell_length_b   9.685
_cell_length_c   6.578
_cell_angle_alpha   81.955
_cell_angle_beta   81.955
_cell_angle_gamma   43.452
_symmetry_Int_Tables_number   1
_cell_volume   419.540
_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
  K  K0  1  0.769  0.769  0.735  1.0
  K  K1  1  0.231  0.231  0.265  1.0
  Ti  Ti2  1  0.778  0.222  0.500  1.0
  Ti  Ti3  1  0.222  0.778  0.500  1.0
  P  P4  1  0.368  0.368  0.708  1.0
  P  P5  1  0.632  0.632  0.292  1.0
  S  S6  1  0.817  0.353  0.177  1.0
  S  S7  1  0.744  0.744  0.245  1.0
  S  S8  1  0.183  0.647  0.823  1.0
  S  S9  1  0.416  0.416  0.399  1.0
  S  S10  1  0.647  0.183  0.823  1.0
  S  S11  1  0.940  0.940  0.331  1.0
  S  S12  1  0.060  0.060  0.669  1.0
  S  S13  1  0.584  0.584  0.601  1.0
  S  S14  1  0.353  0.817  0.177  1.0
  S  S15  1  0.256  0.256  0.755  1.0
[/CIF]
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