The material described by LiTiSiO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) 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(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Ti(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_LiTiSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.067
_cell_length_c   5.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.005
_symmetry_Int_Tables_number   1
_cell_volume   142.313
_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  0.663  0.337  0.250  1.0
  Li  Li1  1  0.337  0.663  0.750  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Si  Si4  1  0.652  0.348  0.750  1.0
  Si  Si5  1  0.348  0.652  0.250  1.0
  O  O6  1  0.241  0.296  0.250  1.0
  O  O7  1  0.296  0.241  0.750  1.0
  O  O8  1  0.766  0.234  0.530  1.0
  O  O9  1  0.234  0.766  0.030  1.0
  O  O10  1  0.766  0.234  0.970  1.0
  O  O11  1  0.234  0.766  0.470  1.0
  O  O12  1  0.759  0.704  0.750  1.0
  O  O13  1  0.704  0.759  0.250  1.0
[/CIF]
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The material described by LiTiSiO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 68-69°. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) 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(1)O6 octahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Ti(1), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiTi2Si tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one Si(1) atom. is represented by the CIF card [CIF]
data_LiTiSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.067
_cell_length_c   5.980
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.005
_symmetry_Int_Tables_number   1
_cell_volume   142.313
_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  0.663  0.337  0.250  1.0
  Li  Li1  1  0.337  0.663  0.750  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Si  Si4  1  0.652  0.348  0.750  1.0
  Si  Si5  1  0.348  0.652  0.250  1.0
  O  O6  1  0.241  0.296  0.250  1.0
  O  O7  1  0.296  0.241  0.750  1.0
  O  O8  1  0.766  0.234  0.530  1.0
  O  O9  1  0.234  0.766  0.030  1.0
  O  O10  1  0.766  0.234  0.970  1.0
  O  O11  1  0.234  0.766  0.470  1.0
  O  O12  1  0.759  0.704  0.750  1.0
  O  O13  1  0.704  0.759  0.250  1.0
[/CIF]
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