The material structure described by LiTiSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-65°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-65°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and one Si(1) atom to form distorted corner-sharing OLi2TiSi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent 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   4.802
_cell_length_b   5.933
_cell_length_c   10.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.771
_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  0.000  0.255  0.246  1.0
  Li  Li1  1  0.500  0.245  0.754  1.0
  Li  Li2  1  1.000  0.755  0.254  1.0
  Li  Li3  1  0.500  0.745  0.746  1.0
  Ti  Ti4  1  0.998  0.999  0.977  1.0
  Ti  Ti5  1  0.498  0.501  0.023  1.0
  Ti  Ti6  1  0.002  0.499  0.523  1.0
  Ti  Ti7  1  0.502  0.001  0.477  1.0
  Si  Si8  1  0.552  0.001  0.157  1.0
  Si  Si9  1  0.052  0.499  0.843  1.0
  Si  Si10  1  0.448  0.501  0.343  1.0
  Si  Si11  1  0.948  0.999  0.657  1.0
  O  O12  1  0.691  1.000  0.302  1.0
  O  O13  1  0.216  0.001  0.153  1.0
  O  O14  1  0.799  0.213  0.576  1.0
  O  O15  1  0.702  0.214  0.076  1.0
  O  O16  1  0.202  0.286  0.924  1.0
  O  O17  1  0.309  0.500  0.198  1.0
  O  O18  1  0.716  0.499  0.847  1.0
  O  O19  1  0.299  0.287  0.424  1.0
  O  O20  1  0.201  0.713  0.924  1.0
  O  O21  1  0.784  0.501  0.347  1.0
  O  O22  1  0.191  0.500  0.698  1.0
  O  O23  1  0.298  0.714  0.424  1.0
  O  O24  1  0.798  0.786  0.576  1.0
  O  O25  1  0.701  0.787  0.076  1.0
  O  O26  1  0.284  0.999  0.653  1.0
  O  O27  1  0.809  0.000  0.802  1.0
[/CIF]
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The material structure described by LiTiSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-65°. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-65°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-61°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Ti(1), and one Si(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and one Si(1) atom to form distorted corner-sharing OLi2TiSi tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Ti(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent 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   4.802
_cell_length_b   5.933
_cell_length_c   10.348
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.771
_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  0.000  0.255  0.246  1.0
  Li  Li1  1  0.500  0.245  0.754  1.0
  Li  Li2  1  1.000  0.755  0.254  1.0
  Li  Li3  1  0.500  0.745  0.746  1.0
  Ti  Ti4  1  0.998  0.999  0.977  1.0
  Ti  Ti5  1  0.498  0.501  0.023  1.0
  Ti  Ti6  1  0.002  0.499  0.523  1.0
  Ti  Ti7  1  0.502  0.001  0.477  1.0
  Si  Si8  1  0.552  0.001  0.157  1.0
  Si  Si9  1  0.052  0.499  0.843  1.0
  Si  Si10  1  0.448  0.501  0.343  1.0
  Si  Si11  1  0.948  0.999  0.657  1.0
  O  O12  1  0.691  1.000  0.302  1.0
  O  O13  1  0.216  0.001  0.153  1.0
  O  O14  1  0.799  0.213  0.576  1.0
  O  O15  1  0.702  0.214  0.076  1.0
  O  O16  1  0.202  0.286  0.924  1.0
  O  O17  1  0.309  0.500  0.198  1.0
  O  O18  1  0.716  0.499  0.847  1.0
  O  O19  1  0.299  0.287  0.424  1.0
  O  O20  1  0.201  0.713  0.924  1.0
  O  O21  1  0.784  0.501  0.347  1.0
  O  O22  1  0.191  0.500  0.698  1.0
  O  O23  1  0.298  0.714  0.424  1.0
  O  O24  1  0.798  0.786  0.576  1.0
  O  O25  1  0.701  0.787  0.076  1.0
  O  O26  1  0.284  0.999  0.653  1.0
  O  O27  1  0.809  0.000  0.802  1.0
[/CIF]
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