The crystal structure described by KTiCl3 crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), and three equivalent Cl(1) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Cl(3) atoms to form face-sharing TiCl6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing TiCl6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing TiCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Ti(2), and one Ti(3) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.631
_cell_length_b   12.631
_cell_length_c   5.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   778.402
_cell_formula_units_Z   6
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  0.662  0.996  0.677  1.0
  K  K1  1  0.004  0.666  0.677  1.0
  K  K2  1  0.338  0.004  0.177  1.0
  K  K3  1  0.666  0.662  0.177  1.0
  K  K4  1  0.334  0.338  0.677  1.0
  K  K5  1  0.996  0.334  0.177  1.0
  Ti  Ti6  1  0.000  0.000  0.512  1.0
  Ti  Ti7  1  0.667  0.333  0.856  1.0
  Ti  Ti8  1  0.667  0.333  0.408  1.0
  Ti  Ti9  1  0.000  0.000  0.012  1.0
  Ti  Ti10  1  0.333  0.667  0.356  1.0
  Ti  Ti11  1  0.333  0.667  0.908  1.0
  Cl  Cl12  1  0.516  0.820  0.132  1.0
  Cl  Cl13  1  0.484  0.180  0.632  1.0
  Cl  Cl14  1  0.839  0.479  0.131  1.0
  Cl  Cl15  1  0.304  0.484  0.132  1.0
  Cl  Cl16  1  0.640  0.161  0.131  1.0
  Cl  Cl17  1  0.181  0.145  0.262  1.0
  Cl  Cl18  1  0.161  0.521  0.631  1.0
  Cl  Cl19  1  0.855  0.036  0.262  1.0
  Cl  Cl20  1  0.145  0.964  0.762  1.0
  Cl  Cl21  1  0.964  0.819  0.262  1.0
  Cl  Cl22  1  0.819  0.855  0.762  1.0
  Cl  Cl23  1  0.820  0.304  0.632  1.0
  Cl  Cl24  1  0.036  0.181  0.762  1.0
  Cl  Cl25  1  0.180  0.696  0.132  1.0
  Cl  Cl26  1  0.696  0.516  0.632  1.0
  Cl  Cl27  1  0.360  0.839  0.631  1.0
  Cl  Cl28  1  0.479  0.640  0.631  1.0
  Cl  Cl29  1  0.521  0.360  0.131  1.0
[/CIF]
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The crystal structure described by KTiCl3 crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), and three equivalent Cl(1) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Cl(3) atoms to form face-sharing TiCl6 octahedra. In the second Ti site, Ti(2) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing TiCl6 octahedra. In the third Ti site, Ti(3) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form face-sharing TiCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 5-coordinate geometry to three equivalent K(1), one Ti(2), and one Ti(3) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.631
_cell_length_b   12.631
_cell_length_c   5.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   778.402
_cell_formula_units_Z   6
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  0.662  0.996  0.677  1.0
  K  K1  1  0.004  0.666  0.677  1.0
  K  K2  1  0.338  0.004  0.177  1.0
  K  K3  1  0.666  0.662  0.177  1.0
  K  K4  1  0.334  0.338  0.677  1.0
  K  K5  1  0.996  0.334  0.177  1.0
  Ti  Ti6  1  0.000  0.000  0.512  1.0
  Ti  Ti7  1  0.667  0.333  0.856  1.0
  Ti  Ti8  1  0.667  0.333  0.408  1.0
  Ti  Ti9  1  0.000  0.000  0.012  1.0
  Ti  Ti10  1  0.333  0.667  0.356  1.0
  Ti  Ti11  1  0.333  0.667  0.908  1.0
  Cl  Cl12  1  0.516  0.820  0.132  1.0
  Cl  Cl13  1  0.484  0.180  0.632  1.0
  Cl  Cl14  1  0.839  0.479  0.131  1.0
  Cl  Cl15  1  0.304  0.484  0.132  1.0
  Cl  Cl16  1  0.640  0.161  0.131  1.0
  Cl  Cl17  1  0.181  0.145  0.262  1.0
  Cl  Cl18  1  0.161  0.521  0.631  1.0
  Cl  Cl19  1  0.855  0.036  0.262  1.0
  Cl  Cl20  1  0.145  0.964  0.762  1.0
  Cl  Cl21  1  0.964  0.819  0.262  1.0
  Cl  Cl22  1  0.819  0.855  0.762  1.0
  Cl  Cl23  1  0.820  0.304  0.632  1.0
  Cl  Cl24  1  0.036  0.181  0.762  1.0
  Cl  Cl25  1  0.180  0.696  0.132  1.0
  Cl  Cl26  1  0.696  0.516  0.632  1.0
  Cl  Cl27  1  0.360  0.839  0.631  1.0
  Cl  Cl28  1  0.479  0.640  0.631  1.0
  Cl  Cl29  1  0.521  0.360  0.131  1.0
[/CIF]
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