The compound described by LiTiSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-77°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-80°. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-63°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), and one Si(1) atom to form distorted corner-sharing OLi2TiSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Ti(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.052
_cell_length_b   7.382
_cell_length_c   7.460
_cell_angle_alpha   81.409
_cell_angle_beta   62.293
_cell_angle_gamma   76.969
_symmetry_Int_Tables_number   1
_cell_volume   334.525
_cell_formula_units_Z   3
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  0.578  0.793  0.744  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.422  0.207  0.256  1.0
  Ti  Ti3  1  0.052  0.772  0.740  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.948  0.228  0.260  1.0
  Si  Si6  1  0.757  0.839  0.283  1.0
  Si  Si7  1  0.323  0.831  0.245  1.0
  Si  Si8  1  0.795  0.395  0.976  1.0
  Si  Si9  1  0.205  0.605  0.024  1.0
  Si  Si10  1  0.677  0.169  0.755  1.0
  Si  Si11  1  0.243  0.161  0.717  1.0
  O  O12  1  0.799  0.956  0.760  1.0
  O  O13  1  0.249  0.949  0.684  1.0
  O  O14  1  0.556  0.839  0.231  1.0
  O  O15  1  0.977  0.762  0.070  1.0
  O  O16  1  0.749  0.692  0.472  1.0
  O  O17  1  0.851  0.567  0.807  1.0
  O  O18  1  0.188  0.702  0.446  1.0
  O  O19  1  0.288  0.573  0.788  1.0
  O  O20  1  0.373  0.718  0.045  1.0
  O  O21  1  0.627  0.282  0.955  1.0
  O  O22  1  0.712  0.427  0.212  1.0
  O  O23  1  0.812  0.298  0.554  1.0
  O  O24  1  0.149  0.433  0.193  1.0
  O  O25  1  0.251  0.308  0.528  1.0
  O  O26  1  0.023  0.238  0.930  1.0
  O  O27  1  0.444  0.161  0.769  1.0
  O  O28  1  0.751  0.051  0.316  1.0
  O  O29  1  0.201  0.044  0.240  1.0
[/CIF]
.
The compound described by LiTiSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-77°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-80°. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-63°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one Si(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Ti(2), and one Si(1) atom to form distorted corner-sharing OLi2TiSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Ti(1), one Ti(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Ti(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.052
_cell_length_b   7.382
_cell_length_c   7.460
_cell_angle_alpha   81.409
_cell_angle_beta   62.293
_cell_angle_gamma   76.969
_symmetry_Int_Tables_number   1
_cell_volume   334.525
_cell_formula_units_Z   3
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  0.578  0.793  0.744  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.422  0.207  0.256  1.0
  Ti  Ti3  1  0.052  0.772  0.740  1.0
  Ti  Ti4  1  0.000  0.500  0.500  1.0
  Ti  Ti5  1  0.948  0.228  0.260  1.0
  Si  Si6  1  0.757  0.839  0.283  1.0
  Si  Si7  1  0.323  0.831  0.245  1.0
  Si  Si8  1  0.795  0.395  0.976  1.0
  Si  Si9  1  0.205  0.605  0.024  1.0
  Si  Si10  1  0.677  0.169  0.755  1.0
  Si  Si11  1  0.243  0.161  0.717  1.0
  O  O12  1  0.799  0.956  0.760  1.0
  O  O13  1  0.249  0.949  0.684  1.0
  O  O14  1  0.556  0.839  0.231  1.0
  O  O15  1  0.977  0.762  0.070  1.0
  O  O16  1  0.749  0.692  0.472  1.0
  O  O17  1  0.851  0.567  0.807  1.0
  O  O18  1  0.188  0.702  0.446  1.0
  O  O19  1  0.288  0.573  0.788  1.0
  O  O20  1  0.373  0.718  0.045  1.0
  O  O21  1  0.627  0.282  0.955  1.0
  O  O22  1  0.712  0.427  0.212  1.0
  O  O23  1  0.812  0.298  0.554  1.0
  O  O24  1  0.149  0.433  0.193  1.0
  O  O25  1  0.251  0.308  0.528  1.0
  O  O26  1  0.023  0.238  0.930  1.0
  O  O27  1  0.444  0.161  0.769  1.0
  O  O28  1  0.751  0.051  0.316  1.0
  O  O29  1  0.201  0.044  0.240  1.0
[/CIF]
.