The crystal structure described by K2TiS3 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Ti(1) is bonded to one S(1) and four equivalent S(2) atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to four equivalent K(1) and one Ti(1) atom. In the second S site, S(2) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. is represented by the CIF file [CIF]
data_K2TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   7.204
_cell_length_c   7.204
_cell_angle_alpha   70.949
_cell_angle_beta   88.459
_cell_angle_gamma   88.459
_symmetry_Int_Tables_number   1
_cell_volume   319.843
_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  0.735  0.176  0.506  1.0
  K  K1  1  0.235  0.506  0.176  1.0
  K  K2  1  0.765  0.494  0.824  1.0
  K  K3  1  0.265  0.824  0.494  1.0
  Ti  Ti4  1  0.750  0.915  0.085  1.0
  Ti  Ti5  1  0.250  0.085  0.915  1.0
  S  S6  1  0.250  0.349  0.651  1.0
  S  S7  1  0.750  0.651  0.349  1.0
  S  S8  1  0.000  0.870  0.855  1.0
  S  S9  1  0.500  0.145  0.130  1.0
  S  S10  1  0.500  0.855  0.870  1.0
  S  S11  1  1.000  0.130  0.145  1.0
[/CIF]
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The crystal structure described by K2TiS3 is Krennerite-derived structured and crystallizes in the monoclinic C2/c space group. K(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(2) atoms. Ti(1) is bonded to one S(1) and four equivalent S(2) atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 1-coordinate geometry to four equivalent K(1) and one Ti(1) atom. In the second S site, S(2) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted face, corner, and edge-sharing SK4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 31-48°. is represented by the CIF file [CIF]
data_K2TiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.524
_cell_length_b   7.204
_cell_length_c   7.204
_cell_angle_alpha   70.949
_cell_angle_beta   88.459
_cell_angle_gamma   88.459
_symmetry_Int_Tables_number   1
_cell_volume   319.843
_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  0.735  0.176  0.506  1.0
  K  K1  1  0.235  0.506  0.176  1.0
  K  K2  1  0.765  0.494  0.824  1.0
  K  K3  1  0.265  0.824  0.494  1.0
  Ti  Ti4  1  0.750  0.915  0.085  1.0
  Ti  Ti5  1  0.250  0.085  0.915  1.0
  S  S6  1  0.250  0.349  0.651  1.0
  S  S7  1  0.750  0.651  0.349  1.0
  S  S8  1  0.000  0.870  0.855  1.0
  S  S9  1  0.500  0.145  0.130  1.0
  S  S10  1  0.500  0.855  0.870  1.0
  S  S11  1  1.000  0.130  0.145  1.0
[/CIF]
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