The material described by Cs3Ti2Cl9 crystallizes in the monoclinic Cm space group. There are six inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one Cl(10), one Cl(7), two equivalent Cl(1), two equivalent Cl(12), two equivalent Cl(5), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(3)Cl12 cuboctahedra, corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Ti(1)Cl6 octahedra,  a faceface with one Cs(6)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra,  a faceface with one Ti(2)Cl6 octahedra, and faces with three equivalent Ti(3)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cs site, Cs(2) is bonded to one Cl(11), one Cl(6), two equivalent Cl(2), two equivalent Cl(4), two equivalent Cl(9), and four equivalent Cl(8) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(5)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Ti(2)Cl6 octahedra,  a faceface with one Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra,  a faceface with one Ti(1)Cl6 octahedra, and faces with three equivalent Ti(4)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Cs site, Cs(3) is bonded to one Cl(10), one Cl(4), two equivalent Cl(12), two equivalent Cl(6), two equivalent Cl(8), and four equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Cs(6)Cl12 cuboctahedra, corners with six equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, faces with three equivalent Ti(2)Cl6 octahedra, and faces with three equivalent Ti(4)Cl6 octahedra. In the fourth Cs site, Cs(4) is bonded to one Cl(5), one Cl(6), two equivalent Cl(10), two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(12) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(5)Cl12 cuboctahedra, corners with six equivalent Cs(4)Cl12 cuboctahedra, corners with three equivalent Ti(4)Cl6 octahedra,  a faceface with one Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra,  a faceface with one Ti(3)Cl6 octahedra, and faces with three equivalent Ti(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Cs site, Cs(5) is bonded to one Cl(11), one Cl(5), two equivalent Cl(3), two equivalent Cl(7), two equivalent Cl(9), and four equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Cs(4)Cl12 cuboctahedra, corners with six equivalent Cs(5)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra, faces with three equivalent Ti(1)Cl6 octahedra, and faces with three equivalent Ti(3)Cl6 octahedra. In the sixth Cs site, Cs(6) is bonded to one Cl(4), one Cl(7), two equivalent Cl(1), two equivalent Cl(11), two equivalent Cl(8), and four equivalent Cl(9) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(3)Cl12 cuboctahedra, corners with six equivalent Cs(6)Cl12 cuboctahedra, corners with three equivalent Ti(3)Cl6 octahedra,  a faceface with one Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra,  a faceface with one Ti(4)Cl6 octahedra, and faces with three equivalent Ti(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Cl(11), one Cl(7), two equivalent Cl(1), and two equivalent Cl(9) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra,  a faceface with one Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra, and  a faceface with one Ti(3)Cl6 octahedra. In the second Ti site, Ti(2) is bonded to one Cl(10), one Cl(6), two equivalent Cl(12), and two equivalent Cl(2) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, and  a faceface with one Ti(4)Cl6 octahedra. In the third Ti site, Ti(3) is bonded to one Cl(5), one Cl(7), two equivalent Cl(1), and two equivalent Cl(3) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(6)Cl12 cuboctahedra,  a faceface with one Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra, and  a faceface with one Ti(1)Cl6 octahedra. In the fourth Ti site, Ti(4) is bonded to one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(8) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(4)Cl12 cuboctahedra,  a faceface with one Cs(6)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, and  a faceface with one Ti(2)Cl6 octahedra. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), two equivalent Cs(5), one Ti(1), and one Ti(3) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Ti(2), and one Ti(4) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(4), one Cs(5), two equivalent Cs(1), and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(6), two equivalent Cs(2), and one Ti(4) atom. In the fifth Cl site, Cl(5) is bonded in a distorted single-bond geometry to one Cs(4), one Cs(5), two equivalent Cs(1), and one Ti(3) atom. In the sixth Cl site, Cl(6) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Ti(2), and one Ti(4) atom. In the seventh Cl site, Cl(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), two equivalent Cs(5), one Ti(1), and one Ti(3) atom. In the eighth Cl site, Cl(8) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(6), two equivalent Cs(2), and one Ti(4) atom. In the ninth Cl site, Cl(9) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(6), and one Ti(1) atom. In the tenth Cl site, Cl(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(4), and one Ti(2) atom. In the eleventh Cl site, Cl(11) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(6), and one Ti(1) atom. In the twelfth Cl site, Cl(12) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(4), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Ti2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.373
_cell_length_b   7.369
_cell_length_c   17.965
_cell_angle_alpha   89.994
_cell_angle_beta   90.000
_cell_angle_gamma   119.987
_symmetry_Int_Tables_number   1
_cell_volume   845.480
_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
  Cs  Cs0  1  0.667  0.333  0.924  1.0
  Cs  Cs1  1  0.333  0.667  0.424  1.0
  Cs  Cs2  1  0.001  0.000  0.250  1.0
  Cs  Cs3  1  0.333  0.667  0.076  1.0
  Cs  Cs4  1  1.000  1.000  0.750  1.0
  Cs  Cs5  1  0.666  0.333  0.576  1.0
  Ti  Ti6  1  0.333  0.666  0.662  1.0
  Ti  Ti7  1  0.667  0.334  0.162  1.0
  Ti  Ti8  1  0.333  0.666  0.838  1.0
  Ti  Ti9  1  0.667  0.334  0.338  1.0
  Cl  Cl10  1  0.488  0.512  0.750  1.0
  Cl  Cl11  1  0.512  0.487  0.250  1.0
  Cl  Cl12  1  0.177  0.354  0.907  1.0
  Cl  Cl13  1  0.355  0.177  0.407  1.0
  Cl  Cl14  1  0.646  0.823  0.907  1.0
  Cl  Cl15  1  0.977  0.488  0.250  1.0
  Cl  Cl16  1  0.488  0.976  0.750  1.0
  Cl  Cl17  1  0.024  0.512  0.750  1.0
  Cl  Cl18  1  0.823  0.176  0.407  1.0
  Cl  Cl19  1  0.823  0.647  0.407  1.0
  Cl  Cl20  1  0.177  0.354  0.593  1.0
  Cl  Cl21  1  0.177  0.823  0.593  1.0
  Cl  Cl22  1  0.354  0.177  0.093  1.0
  Cl  Cl23  1  0.646  0.823  0.593  1.0
  Cl  Cl24  1  0.512  0.025  0.250  1.0
  Cl  Cl25  1  0.177  0.823  0.907  1.0
  Cl  Cl26  1  0.823  0.647  0.093  1.0
  Cl  Cl27  1  0.823  0.176  0.093  1.0
[/CIF]
.
The material described by Cs3Ti2Cl9 crystallizes in the monoclinic Cm space group. There are six inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to one Cl(10), one Cl(7), two equivalent Cl(1), two equivalent Cl(12), two equivalent Cl(5), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(3)Cl12 cuboctahedra, corners with six equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Ti(1)Cl6 octahedra,  a faceface with one Cs(6)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra,  a faceface with one Ti(2)Cl6 octahedra, and faces with three equivalent Ti(3)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second Cs site, Cs(2) is bonded to one Cl(11), one Cl(6), two equivalent Cl(2), two equivalent Cl(4), two equivalent Cl(9), and four equivalent Cl(8) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(5)Cl12 cuboctahedra, corners with six equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Ti(2)Cl6 octahedra,  a faceface with one Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra,  a faceface with one Ti(1)Cl6 octahedra, and faces with three equivalent Ti(4)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the third Cs site, Cs(3) is bonded to one Cl(10), one Cl(4), two equivalent Cl(12), two equivalent Cl(6), two equivalent Cl(8), and four equivalent Cl(2) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra, corners with three equivalent Cs(6)Cl12 cuboctahedra, corners with six equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, faces with three equivalent Ti(2)Cl6 octahedra, and faces with three equivalent Ti(4)Cl6 octahedra. In the fourth Cs site, Cs(4) is bonded to one Cl(5), one Cl(6), two equivalent Cl(10), two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(12) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(5)Cl12 cuboctahedra, corners with six equivalent Cs(4)Cl12 cuboctahedra, corners with three equivalent Ti(4)Cl6 octahedra,  a faceface with one Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra,  a faceface with one Ti(3)Cl6 octahedra, and faces with three equivalent Ti(2)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fifth Cs site, Cs(5) is bonded to one Cl(11), one Cl(5), two equivalent Cl(3), two equivalent Cl(7), two equivalent Cl(9), and four equivalent Cl(1) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra, corners with three equivalent Cs(4)Cl12 cuboctahedra, corners with six equivalent Cs(5)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra, faces with three equivalent Ti(1)Cl6 octahedra, and faces with three equivalent Ti(3)Cl6 octahedra. In the sixth Cs site, Cs(6) is bonded to one Cl(4), one Cl(7), two equivalent Cl(1), two equivalent Cl(11), two equivalent Cl(8), and four equivalent Cl(9) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Cs(3)Cl12 cuboctahedra, corners with six equivalent Cs(6)Cl12 cuboctahedra, corners with three equivalent Ti(3)Cl6 octahedra,  a faceface with one Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra,  a faceface with one Ti(4)Cl6 octahedra, and faces with three equivalent Ti(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Cl(11), one Cl(7), two equivalent Cl(1), and two equivalent Cl(9) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(1)Cl12 cuboctahedra,  a faceface with one Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra, faces with three equivalent Cs(6)Cl12 cuboctahedra, and  a faceface with one Ti(3)Cl6 octahedra. In the second Ti site, Ti(2) is bonded to one Cl(10), one Cl(6), two equivalent Cl(12), and two equivalent Cl(2) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(2)Cl12 cuboctahedra,  a faceface with one Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, faces with three equivalent Cs(4)Cl12 cuboctahedra, and  a faceface with one Ti(4)Cl6 octahedra. In the third Ti site, Ti(3) is bonded to one Cl(5), one Cl(7), two equivalent Cl(1), and two equivalent Cl(3) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(6)Cl12 cuboctahedra,  a faceface with one Cs(4)Cl12 cuboctahedra, faces with three equivalent Cs(1)Cl12 cuboctahedra, faces with three equivalent Cs(5)Cl12 cuboctahedra, and  a faceface with one Ti(1)Cl6 octahedra. In the fourth Ti site, Ti(4) is bonded to one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(8) atoms to form TiCl6 octahedra that share corners with three equivalent Cs(4)Cl12 cuboctahedra,  a faceface with one Cs(6)Cl12 cuboctahedra, faces with three equivalent Cs(2)Cl12 cuboctahedra, faces with three equivalent Cs(3)Cl12 cuboctahedra, and  a faceface with one Ti(2)Cl6 octahedra. There are twelve inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), two equivalent Cs(5), one Ti(1), and one Ti(3) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Ti(2), and one Ti(4) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to one Cs(4), one Cs(5), two equivalent Cs(1), and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(6), two equivalent Cs(2), and one Ti(4) atom. In the fifth Cl site, Cl(5) is bonded in a distorted single-bond geometry to one Cs(4), one Cs(5), two equivalent Cs(1), and one Ti(3) atom. In the sixth Cl site, Cl(6) is bonded in a 2-coordinate geometry to one Cs(2), one Cs(4), two equivalent Cs(3), one Ti(2), and one Ti(4) atom. In the seventh Cl site, Cl(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(6), two equivalent Cs(5), one Ti(1), and one Ti(3) atom. In the eighth Cl site, Cl(8) is bonded in a distorted single-bond geometry to one Cs(3), one Cs(6), two equivalent Cs(2), and one Ti(4) atom. In the ninth Cl site, Cl(9) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(6), and one Ti(1) atom. In the tenth Cl site, Cl(10) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(4), and one Ti(2) atom. In the eleventh Cl site, Cl(11) is bonded in a distorted single-bond geometry to one Cs(2), one Cs(5), two equivalent Cs(6), and one Ti(1) atom. In the twelfth Cl site, Cl(12) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), two equivalent Cs(4), and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3Ti2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.373
_cell_length_b   7.369
_cell_length_c   17.965
_cell_angle_alpha   89.994
_cell_angle_beta   90.000
_cell_angle_gamma   119.987
_symmetry_Int_Tables_number   1
_cell_volume   845.480
_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
  Cs  Cs0  1  0.667  0.333  0.924  1.0
  Cs  Cs1  1  0.333  0.667  0.424  1.0
  Cs  Cs2  1  0.001  0.000  0.250  1.0
  Cs  Cs3  1  0.333  0.667  0.076  1.0
  Cs  Cs4  1  1.000  1.000  0.750  1.0
  Cs  Cs5  1  0.666  0.333  0.576  1.0
  Ti  Ti6  1  0.333  0.666  0.662  1.0
  Ti  Ti7  1  0.667  0.334  0.162  1.0
  Ti  Ti8  1  0.333  0.666  0.838  1.0
  Ti  Ti9  1  0.667  0.334  0.338  1.0
  Cl  Cl10  1  0.488  0.512  0.750  1.0
  Cl  Cl11  1  0.512  0.487  0.250  1.0
  Cl  Cl12  1  0.177  0.354  0.907  1.0
  Cl  Cl13  1  0.355  0.177  0.407  1.0
  Cl  Cl14  1  0.646  0.823  0.907  1.0
  Cl  Cl15  1  0.977  0.488  0.250  1.0
  Cl  Cl16  1  0.488  0.976  0.750  1.0
  Cl  Cl17  1  0.024  0.512  0.750  1.0
  Cl  Cl18  1  0.823  0.176  0.407  1.0
  Cl  Cl19  1  0.823  0.647  0.407  1.0
  Cl  Cl20  1  0.177  0.354  0.593  1.0
  Cl  Cl21  1  0.177  0.823  0.593  1.0
  Cl  Cl22  1  0.354  0.177  0.093  1.0
  Cl  Cl23  1  0.646  0.823  0.593  1.0
  Cl  Cl24  1  0.512  0.025  0.250  1.0
  Cl  Cl25  1  0.177  0.823  0.907  1.0
  Cl  Cl26  1  0.823  0.647  0.093  1.0
  Cl  Cl27  1  0.823  0.176  0.093  1.0
[/CIF]
.