The material described by K3TiCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Cl(4), two equivalent Cl(2), and two equivalent Cl(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(6) atoms. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent Cl(3) and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(3), and one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(2) atom. In the fourth Cl site, Cl(4) is bonded to one K(1), one K(3), and two equivalent K(2) atoms to form distorted ClK4 tetrahedra that share corners with two equivalent Cl(4)K4 tetrahedra and corners with three equivalent Cl(6)K3Ti tetrahedra. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Ti(2) atom. In the sixth Cl site, Cl(6) is bonded to one K(1), two equivalent K(3), and one Ti(1) atom to form distorted ClK3Ti tetrahedra that share corners with three equivalent Cl(6)K3Ti tetrahedra and corners with three equivalent Cl(4)K4 tetrahedra. is represented by the CIF card [CIF]
data_K3TiCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   13.183
_cell_length_c   15.749
_cell_angle_alpha   71.704
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1432.646
_cell_formula_units_Z   4
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  0.998  0.172  0.897  1.0
  K  K1  1  0.515  0.544  0.158  1.0
  K  K2  1  0.890  0.145  0.199  1.0
  K  K3  1  0.015  0.456  0.342  1.0
  K  K4  1  0.498  0.828  0.603  1.0
  K  K5  1  0.390  0.855  0.301  1.0
  K  K6  1  0.610  0.145  0.699  1.0
  K  K7  1  0.002  0.828  0.103  1.0
  K  K8  1  0.110  0.855  0.801  1.0
  K  K9  1  0.485  0.456  0.842  1.0
  K  K10  1  0.502  0.172  0.397  1.0
  K  K11  1  0.985  0.544  0.658  1.0
  Ti  Ti12  1  0.000  0.000  0.500  1.0
  Ti  Ti13  1  0.500  0.000  0.000  1.0
  Ti  Ti14  1  0.500  0.500  0.500  1.0
  Ti  Ti15  1  0.000  0.500  0.000  1.0
  Cl  Cl16  1  0.566  0.180  0.965  1.0
  Cl  Cl17  1  0.720  0.969  0.421  1.0
  Cl  Cl18  1  0.401  0.385  0.422  1.0
  Cl  Cl19  1  0.743  0.336  0.251  1.0
  Cl  Cl20  1  0.901  0.615  0.078  1.0
  Cl  Cl21  1  0.757  0.336  0.751  1.0
  Cl  Cl22  1  0.711  0.425  0.013  1.0
  Cl  Cl23  1  0.934  0.180  0.465  1.0
  Cl  Cl24  1  0.173  0.035  0.356  1.0
  Cl  Cl25  1  0.434  0.820  0.035  1.0
  Cl  Cl26  1  0.243  0.664  0.249  1.0
  Cl  Cl27  1  0.599  0.615  0.578  1.0
  Cl  Cl28  1  0.289  0.575  0.987  1.0
  Cl  Cl29  1  0.211  0.575  0.487  1.0
  Cl  Cl30  1  0.327  0.035  0.856  1.0
  Cl  Cl31  1  0.099  0.385  0.922  1.0
  Cl  Cl32  1  0.066  0.820  0.535  1.0
  Cl  Cl33  1  0.827  0.965  0.644  1.0
  Cl  Cl34  1  0.780  0.969  0.921  1.0
  Cl  Cl35  1  0.220  0.031  0.079  1.0
  Cl  Cl36  1  0.257  0.664  0.749  1.0
  Cl  Cl37  1  0.789  0.425  0.513  1.0
  Cl  Cl38  1  0.280  0.031  0.579  1.0
  Cl  Cl39  1  0.673  0.965  0.144  1.0
[/CIF]
.
The material described by K3TiCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), and two equivalent Cl(2) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one Cl(4), two equivalent Cl(2), and two equivalent Cl(6) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(6) atoms. In the second Ti site, Ti(2) is bonded in a square co-planar geometry to two equivalent Cl(3) and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one Ti(1) atom. In the second Cl site, Cl(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(3), and one Ti(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one K(1), one K(2), and one Ti(2) atom. In the fourth Cl site, Cl(4) is bonded to one K(1), one K(3), and two equivalent K(2) atoms to form distorted ClK4 tetrahedra that share corners with two equivalent Cl(4)K4 tetrahedra and corners with three equivalent Cl(6)K3Ti tetrahedra. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to two equivalent K(2) and one Ti(2) atom. In the sixth Cl site, Cl(6) is bonded to one K(1), two equivalent K(3), and one Ti(1) atom to form distorted ClK3Ti tetrahedra that share corners with three equivalent Cl(6)K3Ti tetrahedra and corners with three equivalent Cl(4)K4 tetrahedra. is represented by the CIF card [CIF]
data_K3TiCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.268
_cell_length_b   13.183
_cell_length_c   15.749
_cell_angle_alpha   71.704
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1432.646
_cell_formula_units_Z   4
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  0.998  0.172  0.897  1.0
  K  K1  1  0.515  0.544  0.158  1.0
  K  K2  1  0.890  0.145  0.199  1.0
  K  K3  1  0.015  0.456  0.342  1.0
  K  K4  1  0.498  0.828  0.603  1.0
  K  K5  1  0.390  0.855  0.301  1.0
  K  K6  1  0.610  0.145  0.699  1.0
  K  K7  1  0.002  0.828  0.103  1.0
  K  K8  1  0.110  0.855  0.801  1.0
  K  K9  1  0.485  0.456  0.842  1.0
  K  K10  1  0.502  0.172  0.397  1.0
  K  K11  1  0.985  0.544  0.658  1.0
  Ti  Ti12  1  0.000  0.000  0.500  1.0
  Ti  Ti13  1  0.500  0.000  0.000  1.0
  Ti  Ti14  1  0.500  0.500  0.500  1.0
  Ti  Ti15  1  0.000  0.500  0.000  1.0
  Cl  Cl16  1  0.566  0.180  0.965  1.0
  Cl  Cl17  1  0.720  0.969  0.421  1.0
  Cl  Cl18  1  0.401  0.385  0.422  1.0
  Cl  Cl19  1  0.743  0.336  0.251  1.0
  Cl  Cl20  1  0.901  0.615  0.078  1.0
  Cl  Cl21  1  0.757  0.336  0.751  1.0
  Cl  Cl22  1  0.711  0.425  0.013  1.0
  Cl  Cl23  1  0.934  0.180  0.465  1.0
  Cl  Cl24  1  0.173  0.035  0.356  1.0
  Cl  Cl25  1  0.434  0.820  0.035  1.0
  Cl  Cl26  1  0.243  0.664  0.249  1.0
  Cl  Cl27  1  0.599  0.615  0.578  1.0
  Cl  Cl28  1  0.289  0.575  0.987  1.0
  Cl  Cl29  1  0.211  0.575  0.487  1.0
  Cl  Cl30  1  0.327  0.035  0.856  1.0
  Cl  Cl31  1  0.099  0.385  0.922  1.0
  Cl  Cl32  1  0.066  0.820  0.535  1.0
  Cl  Cl33  1  0.827  0.965  0.644  1.0
  Cl  Cl34  1  0.780  0.969  0.921  1.0
  Cl  Cl35  1  0.220  0.031  0.079  1.0
  Cl  Cl36  1  0.257  0.664  0.749  1.0
  Cl  Cl37  1  0.789  0.425  0.513  1.0
  Cl  Cl38  1  0.280  0.031  0.579  1.0
  Cl  Cl39  1  0.673  0.965  0.144  1.0
[/CIF]
.