The material structure described by LiTiCl3 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one Cl(4) and two equivalent Cl(1) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one Cl(2) and two equivalent Cl(5) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent Cl(1) and two equivalent Cl(3) atoms. In the fourth Li site, Li(4) is bonded to one Cl(4), one Cl(7), two equivalent Cl(5), and two equivalent Cl(6) atoms to form LiCl6 octahedra that share  an edgeedge with one Ti(1)Cl5 trigonal bipyramid and  an edgeedge with one Ti(3)Cl5 trigonal bipyramid. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Cl(8), two equivalent Cl(1), and two equivalent Cl(6) atoms to form distorted TiCl5 trigonal bipyramids that share  an edgeedge with one Li(4)Cl6 octahedra. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Cl(2), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and one Cl(8) atom. In the third Ti site, Ti(3) is bonded to one Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms to form distorted TiCl5 trigonal bipyramids that share  an edgeedge with one Li(4)Cl6 octahedra. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ti(1) atom. In the second Cl site, Cl(2) is bonded to one Li(2), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing ClLiTi3 tetrahedra. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Li(3) and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded to one Li(1), one Li(4), and two equivalent Ti(2) atoms to form ClLi2Ti2 tetrahedra that share  an edgeedge with one Cl(2)LiTi3 tetrahedra and edges with two equivalent Cl(5)Li2Ti2 tetrahedra. In the fifth Cl site, Cl(5) is bonded to one Li(2), one Li(4), one Ti(2), and one Ti(3) atom to form distorted ClLi2Ti2 tetrahedra that share  a cornercorner with one Cl(5)Li2Ti2 tetrahedra,  a cornercorner with one Cl(2)LiTi3 tetrahedra,  an edgeedge with one Cl(4)Li2Ti2 tetrahedra,  an edgeedge with one Cl(5)Li2Ti2 tetrahedra, and  an edgeedge with one Cl(2)LiTi3 tetrahedra. In the sixth Cl site, Cl(6) is bonded in a distorted T-shaped geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the seventh Cl site, Cl(7) is bonded in a distorted T-shaped geometry to one Li(4) and two equivalent Ti(2) atoms. In the eighth Cl site, Cl(8) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_LiTiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.443
_cell_length_b   7.443
_cell_length_c   12.345
_cell_angle_alpha   71.525
_cell_angle_beta   71.525
_cell_angle_gamma   57.465
_symmetry_Int_Tables_number   1
_cell_volume   537.646
_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
  Li  Li0  1  0.342  0.342  0.873  1.0
  Li  Li1  1  0.877  0.877  0.363  1.0
  Li  Li2  1  0.947  0.947  0.698  1.0
  Li  Li3  1  0.439  0.439  0.183  1.0
  Ti  Ti4  1  0.709  0.709  0.971  1.0
  Ti  Ti5  1  0.887  0.498  0.168  1.0
  Ti  Ti6  1  0.498  0.887  0.168  1.0
  Ti  Ti7  1  0.158  0.158  0.448  1.0
  Cl  Cl8  1  0.583  0.029  0.808  1.0
  Cl  Cl9  1  0.029  0.583  0.808  1.0
  Cl  Cl10  1  0.072  0.072  0.297  1.0
  Cl  Cl11  1  0.833  0.307  0.580  1.0
  Cl  Cl12  1  0.307  0.833  0.580  1.0
  Cl  Cl13  1  0.305  0.305  0.071  1.0
  Cl  Cl14  1  0.057  0.535  0.313  1.0
  Cl  Cl15  1  0.535  0.057  0.313  1.0
  Cl  Cl16  1  0.338  0.809  0.057  1.0
  Cl  Cl17  1  0.809  0.338  0.057  1.0
  Cl  Cl18  1  0.558  0.558  0.308  1.0
  Cl  Cl19  1  0.843  0.843  0.059  1.0
[/CIF]
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The material structure described by LiTiCl3 crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one Cl(4) and two equivalent Cl(1) atoms. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one Cl(2) and two equivalent Cl(5) atoms. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to two equivalent Cl(1) and two equivalent Cl(3) atoms. In the fourth Li site, Li(4) is bonded to one Cl(4), one Cl(7), two equivalent Cl(5), and two equivalent Cl(6) atoms to form LiCl6 octahedra that share  an edgeedge with one Ti(1)Cl5 trigonal bipyramid and  an edgeedge with one Ti(3)Cl5 trigonal bipyramid. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Cl(8), two equivalent Cl(1), and two equivalent Cl(6) atoms to form distorted TiCl5 trigonal bipyramids that share  an edgeedge with one Li(4)Cl6 octahedra. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one Cl(2), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and one Cl(8) atom. In the third Ti site, Ti(3) is bonded to one Cl(2), two equivalent Cl(3), and two equivalent Cl(5) atoms to form distorted TiCl5 trigonal bipyramids that share  an edgeedge with one Li(4)Cl6 octahedra. There are eight inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Ti(1) atom. In the second Cl site, Cl(2) is bonded to one Li(2), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing ClLiTi3 tetrahedra. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Li(3) and one Ti(3) atom. In the fourth Cl site, Cl(4) is bonded to one Li(1), one Li(4), and two equivalent Ti(2) atoms to form ClLi2Ti2 tetrahedra that share  an edgeedge with one Cl(2)LiTi3 tetrahedra and edges with two equivalent Cl(5)Li2Ti2 tetrahedra. In the fifth Cl site, Cl(5) is bonded to one Li(2), one Li(4), one Ti(2), and one Ti(3) atom to form distorted ClLi2Ti2 tetrahedra that share  a cornercorner with one Cl(5)Li2Ti2 tetrahedra,  a cornercorner with one Cl(2)LiTi3 tetrahedra,  an edgeedge with one Cl(4)Li2Ti2 tetrahedra,  an edgeedge with one Cl(5)Li2Ti2 tetrahedra, and  an edgeedge with one Cl(2)LiTi3 tetrahedra. In the sixth Cl site, Cl(6) is bonded in a distorted T-shaped geometry to one Li(4), one Ti(1), and one Ti(2) atom. In the seventh Cl site, Cl(7) is bonded in a distorted T-shaped geometry to one Li(4) and two equivalent Ti(2) atoms. In the eighth Cl site, Cl(8) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_LiTiCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.443
_cell_length_b   7.443
_cell_length_c   12.345
_cell_angle_alpha   71.525
_cell_angle_beta   71.525
_cell_angle_gamma   57.465
_symmetry_Int_Tables_number   1
_cell_volume   537.646
_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
  Li  Li0  1  0.342  0.342  0.873  1.0
  Li  Li1  1  0.877  0.877  0.363  1.0
  Li  Li2  1  0.947  0.947  0.698  1.0
  Li  Li3  1  0.439  0.439  0.183  1.0
  Ti  Ti4  1  0.709  0.709  0.971  1.0
  Ti  Ti5  1  0.887  0.498  0.168  1.0
  Ti  Ti6  1  0.498  0.887  0.168  1.0
  Ti  Ti7  1  0.158  0.158  0.448  1.0
  Cl  Cl8  1  0.583  0.029  0.808  1.0
  Cl  Cl9  1  0.029  0.583  0.808  1.0
  Cl  Cl10  1  0.072  0.072  0.297  1.0
  Cl  Cl11  1  0.833  0.307  0.580  1.0
  Cl  Cl12  1  0.307  0.833  0.580  1.0
  Cl  Cl13  1  0.305  0.305  0.071  1.0
  Cl  Cl14  1  0.057  0.535  0.313  1.0
  Cl  Cl15  1  0.535  0.057  0.313  1.0
  Cl  Cl16  1  0.338  0.809  0.057  1.0
  Cl  Cl17  1  0.809  0.338  0.057  1.0
  Cl  Cl18  1  0.558  0.558  0.308  1.0
  Cl  Cl19  1  0.843  0.843  0.059  1.0
[/CIF]
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