The crystal structure described by LiTiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped 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 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_LiTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   5.320
_cell_angle_alpha   75.215
_cell_angle_beta   75.215
_cell_angle_gamma   81.964
_symmetry_Int_Tables_number   1
_cell_volume   216.851
_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  0.729  0.271  0.250  1.0
  Li  Li1  1  0.271  0.729  0.750  1.0
  Ti  Ti2  1  0.912  0.088  0.750  1.0
  Ti  Ti3  1  0.088  0.912  0.250  1.0
  Si  Si4  1  0.796  0.610  0.778  1.0
  Si  Si5  1  0.390  0.204  0.722  1.0
  Si  Si6  1  0.204  0.390  0.222  1.0
  Si  Si7  1  0.610  0.796  0.278  1.0
  O  O8  1  0.366  0.341  0.423  1.0
  O  O9  1  0.659  0.634  0.077  1.0
  O  O10  1  0.886  0.367  0.827  1.0
  O  O11  1  0.633  0.114  0.673  1.0
  O  O12  1  0.634  0.659  0.577  1.0
  O  O13  1  0.341  0.366  0.923  1.0
  O  O14  1  0.785  0.972  0.164  1.0
  O  O15  1  0.028  0.215  0.336  1.0
  O  O16  1  0.215  0.028  0.836  1.0
  O  O17  1  0.972  0.785  0.664  1.0
  O  O18  1  0.367  0.886  0.327  1.0
  O  O19  1  0.114  0.633  0.173  1.0
[/CIF]
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The crystal structure described by LiTiSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with four equivalent Si(1)O4 tetrahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with two equivalent Si(1)O4 tetrahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with three equivalent Li(1)O6 octahedra. Si(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-61°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped 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 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_LiTi(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.614
_cell_length_b   6.614
_cell_length_c   5.320
_cell_angle_alpha   75.215
_cell_angle_beta   75.215
_cell_angle_gamma   81.964
_symmetry_Int_Tables_number   1
_cell_volume   216.851
_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  0.729  0.271  0.250  1.0
  Li  Li1  1  0.271  0.729  0.750  1.0
  Ti  Ti2  1  0.912  0.088  0.750  1.0
  Ti  Ti3  1  0.088  0.912  0.250  1.0
  Si  Si4  1  0.796  0.610  0.778  1.0
  Si  Si5  1  0.390  0.204  0.722  1.0
  Si  Si6  1  0.204  0.390  0.222  1.0
  Si  Si7  1  0.610  0.796  0.278  1.0
  O  O8  1  0.366  0.341  0.423  1.0
  O  O9  1  0.659  0.634  0.077  1.0
  O  O10  1  0.886  0.367  0.827  1.0
  O  O11  1  0.633  0.114  0.673  1.0
  O  O12  1  0.634  0.659  0.577  1.0
  O  O13  1  0.341  0.366  0.923  1.0
  O  O14  1  0.785  0.972  0.164  1.0
  O  O15  1  0.028  0.215  0.336  1.0
  O  O16  1  0.215  0.028  0.836  1.0
  O  O17  1  0.972  0.785  0.664  1.0
  O  O18  1  0.367  0.886  0.327  1.0
  O  O19  1  0.114  0.633  0.173  1.0
[/CIF]
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