The structure described by KTiPSe5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(3), and four equivalent Se(4) atoms. Ti(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form TiSe6 octahedra that share edges with two equivalent Ti(1)Se6 octahedra and edges with two equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form PSe4 tetrahedra that share edges with two equivalent Ti(1)Se6 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one K(1), two equivalent Ti(1), and one P(1) atom to form distorted SeKTi2P trigonal pyramids that share corners with three equivalent Se(4)K4P square pyramids,  an edgeedge with one Se(4)K4P square pyramid, and  an edgeedge with one Se(1)KTi2P trigonal pyramid. In the second Se site, Se(2) is bonded in an L-shaped geometry to one K(1) and two equivalent Ti(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded to four equivalent K(1) and one P(1) atom to form distorted SeK4P square pyramids that share corners with four equivalent Se(4)K4P square pyramids, corners with three equivalent Se(1)KTi2P trigonal pyramids, edges with four equivalent Se(4)K4P square pyramids, and  an edgeedge with one Se(1)KTi2P trigonal pyramid. is represented by the CIF file [CIF]
data_KTiPSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.016
_cell_length_b   10.016
_cell_length_c   6.751
_cell_angle_alpha   82.110
_cell_angle_beta   82.110
_cell_angle_gamma   43.530
_symmetry_Int_Tables_number   1
_cell_volume   461.367
_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  0.731  0.731  0.767  1.0
  K  K1  1  0.269  0.269  0.233  1.0
  Ti  Ti2  1  0.723  0.277  0.000  1.0
  Ti  Ti3  1  0.277  0.723  0.000  1.0
  P  P4  1  0.864  0.864  0.212  1.0
  P  P5  1  0.136  0.136  0.788  1.0
  Se  Se6  1  0.084  0.084  0.110  1.0
  Se  Se7  1  0.561  0.561  0.181  1.0
  Se  Se8  1  0.326  0.846  0.669  1.0
  Se  Se9  1  0.916  0.916  0.890  1.0
  Se  Se10  1  0.674  0.154  0.331  1.0
  Se  Se11  1  0.846  0.326  0.669  1.0
  Se  Se12  1  0.439  0.439  0.819  1.0
  Se  Se13  1  0.747  0.747  0.258  1.0
  Se  Se14  1  0.154  0.674  0.331  1.0
  Se  Se15  1  0.253  0.253  0.742  1.0
[/CIF]
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The structure described by KTiPSe5 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 8-coordinate geometry to one Se(1), one Se(2), two equivalent Se(3), and four equivalent Se(4) atoms. Ti(1) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form TiSe6 octahedra that share edges with two equivalent Ti(1)Se6 octahedra and edges with two equivalent P(1)Se4 tetrahedra. P(1) is bonded to one Se(1), one Se(4), and two equivalent Se(3) atoms to form PSe4 tetrahedra that share edges with two equivalent Ti(1)Se6 octahedra. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded to one K(1), two equivalent Ti(1), and one P(1) atom to form distorted SeKTi2P trigonal pyramids that share corners with three equivalent Se(4)K4P square pyramids,  an edgeedge with one Se(4)K4P square pyramid, and  an edgeedge with one Se(1)KTi2P trigonal pyramid. In the second Se site, Se(2) is bonded in an L-shaped geometry to one K(1) and two equivalent Ti(1) atoms. In the third Se site, Se(3) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and one P(1) atom. In the fourth Se site, Se(4) is bonded to four equivalent K(1) and one P(1) atom to form distorted SeK4P square pyramids that share corners with four equivalent Se(4)K4P square pyramids, corners with three equivalent Se(1)KTi2P trigonal pyramids, edges with four equivalent Se(4)K4P square pyramids, and  an edgeedge with one Se(1)KTi2P trigonal pyramid. is represented by the CIF file [CIF]
data_KTiPSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.016
_cell_length_b   10.016
_cell_length_c   6.751
_cell_angle_alpha   82.110
_cell_angle_beta   82.110
_cell_angle_gamma   43.530
_symmetry_Int_Tables_number   1
_cell_volume   461.367
_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  0.731  0.731  0.767  1.0
  K  K1  1  0.269  0.269  0.233  1.0
  Ti  Ti2  1  0.723  0.277  0.000  1.0
  Ti  Ti3  1  0.277  0.723  0.000  1.0
  P  P4  1  0.864  0.864  0.212  1.0
  P  P5  1  0.136  0.136  0.788  1.0
  Se  Se6  1  0.084  0.084  0.110  1.0
  Se  Se7  1  0.561  0.561  0.181  1.0
  Se  Se8  1  0.326  0.846  0.669  1.0
  Se  Se9  1  0.916  0.916  0.890  1.0
  Se  Se10  1  0.674  0.154  0.331  1.0
  Se  Se11  1  0.846  0.326  0.669  1.0
  Se  Se12  1  0.439  0.439  0.819  1.0
  Se  Se13  1  0.747  0.747  0.258  1.0
  Se  Se14  1  0.154  0.674  0.331  1.0
  Se  Se15  1  0.253  0.253  0.742  1.0
[/CIF]
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