The material described by LiTiSiO4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent 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 Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-71°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Si site, Si(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Ti(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Ti(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ti(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Ti(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. is represented by the CIF file [CIF]
data_LiTiSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.072
_cell_length_b   5.072
_cell_length_c   6.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.256
_symmetry_Int_Tables_number   1
_cell_volume   142.886
_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  0.338  0.662  0.250  1.0
  Li  Li1  1  0.662  0.338  0.750  1.0
  O  O2  1  0.233  0.767  0.969  1.0
  O  O3  1  0.767  0.233  0.031  1.0
  O  O4  1  0.761  0.703  0.250  1.0
  O  O5  1  0.297  0.239  0.250  1.0
  O  O6  1  0.767  0.233  0.469  1.0
  O  O7  1  0.233  0.767  0.531  1.0
  O  O8  1  0.239  0.297  0.750  1.0
  O  O9  1  0.703  0.761  0.750  1.0
  Si  Si10  1  0.653  0.347  0.250  1.0
  Si  Si11  1  0.347  0.653  0.750  1.0
  Ti  Ti12  1  1.000  0.000  1.000  1.0
  Ti  Ti13  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by LiTiSiO4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent 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 Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 66-71°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Ti(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Ti(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ti(2)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second Si site, Si(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Ti(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Ti(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Ti(1), one Ti(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Ti(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Ti(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Ti(2), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. is represented by the CIF file [CIF]
data_LiTiSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.072
_cell_length_b   5.072
_cell_length_c   6.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.256
_symmetry_Int_Tables_number   1
_cell_volume   142.886
_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  0.338  0.662  0.250  1.0
  Li  Li1  1  0.662  0.338  0.750  1.0
  O  O2  1  0.233  0.767  0.969  1.0
  O  O3  1  0.767  0.233  0.031  1.0
  O  O4  1  0.761  0.703  0.250  1.0
  O  O5  1  0.297  0.239  0.250  1.0
  O  O6  1  0.767  0.233  0.469  1.0
  O  O7  1  0.233  0.767  0.531  1.0
  O  O8  1  0.239  0.297  0.750  1.0
  O  O9  1  0.703  0.761  0.750  1.0
  Si  Si10  1  0.653  0.347  0.250  1.0
  Si  Si11  1  0.347  0.653  0.750  1.0
  Ti  Ti12  1  1.000  0.000  1.000  1.0
  Ti  Ti13  1  0.000  0.000  0.500  1.0
[/CIF]
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