The crystal structure described by LiTiSi3O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. Ti(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_LiTiSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.975
_cell_length_b   7.113
_cell_length_c   7.195
_cell_angle_alpha   81.323
_cell_angle_beta   109.404
_cell_angle_gamma   60.434
_symmetry_Int_Tables_number   1
_cell_volume   309.220
_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
  Li  Li0  1  0.804  0.810  0.797  1.0
  Li  Li1  1  0.196  0.190  0.203  1.0
  Ti  Ti2  1  0.181  0.773  0.124  1.0
  Ti  Ti3  1  0.819  0.227  0.876  1.0
  Si  Si4  1  0.210  0.563  0.732  1.0
  Si  Si5  1  0.464  0.724  0.627  1.0
  Si  Si6  1  0.192  0.143  0.744  1.0
  Si  Si7  1  0.808  0.857  0.256  1.0
  Si  Si8  1  0.536  0.276  0.373  1.0
  Si  Si9  1  0.790  0.437  0.268  1.0
  O  O10  1  0.115  0.700  0.870  1.0
  O  O11  1  0.386  0.932  0.721  1.0
  O  O12  1  0.027  0.710  0.483  1.0
  O  O13  1  0.310  0.838  0.369  1.0
  O  O14  1  0.136  0.065  0.930  1.0
  O  O15  1  0.437  0.530  0.752  1.0
  O  O16  1  0.278  0.299  0.814  1.0
  O  O17  1  0.726  0.574  0.715  1.0
  O  O18  1  0.274  0.426  0.285  1.0
  O  O19  1  0.722  0.701  0.186  1.0
  O  O20  1  0.563  0.470  0.248  1.0
  O  O21  1  0.864  0.935  0.070  1.0
  O  O22  1  0.690  0.162  0.631  1.0
  O  O23  1  0.973  0.290  0.517  1.0
  O  O24  1  0.614  0.068  0.279  1.0
  O  O25  1  0.885  0.300  0.130  1.0
[/CIF]
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The crystal structure described by LiTiSi3O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. Ti(1) is bonded to one O(1), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-39°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-59°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ti(1), and one Si(2) atom. is represented by the CIF file [CIF]
data_LiTiSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.975
_cell_length_b   7.113
_cell_length_c   7.195
_cell_angle_alpha   81.323
_cell_angle_beta   109.404
_cell_angle_gamma   60.434
_symmetry_Int_Tables_number   1
_cell_volume   309.220
_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
  Li  Li0  1  0.804  0.810  0.797  1.0
  Li  Li1  1  0.196  0.190  0.203  1.0
  Ti  Ti2  1  0.181  0.773  0.124  1.0
  Ti  Ti3  1  0.819  0.227  0.876  1.0
  Si  Si4  1  0.210  0.563  0.732  1.0
  Si  Si5  1  0.464  0.724  0.627  1.0
  Si  Si6  1  0.192  0.143  0.744  1.0
  Si  Si7  1  0.808  0.857  0.256  1.0
  Si  Si8  1  0.536  0.276  0.373  1.0
  Si  Si9  1  0.790  0.437  0.268  1.0
  O  O10  1  0.115  0.700  0.870  1.0
  O  O11  1  0.386  0.932  0.721  1.0
  O  O12  1  0.027  0.710  0.483  1.0
  O  O13  1  0.310  0.838  0.369  1.0
  O  O14  1  0.136  0.065  0.930  1.0
  O  O15  1  0.437  0.530  0.752  1.0
  O  O16  1  0.278  0.299  0.814  1.0
  O  O17  1  0.726  0.574  0.715  1.0
  O  O18  1  0.274  0.426  0.285  1.0
  O  O19  1  0.722  0.701  0.186  1.0
  O  O20  1  0.563  0.470  0.248  1.0
  O  O21  1  0.864  0.935  0.070  1.0
  O  O22  1  0.690  0.162  0.631  1.0
  O  O23  1  0.973  0.290  0.517  1.0
  O  O24  1  0.614  0.068  0.279  1.0
  O  O25  1  0.885  0.300  0.130  1.0
[/CIF]
.