The crystal structure described by Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Si(1) is bonded to four equivalent O(2) atoms to form SiO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one Ti(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 a mixture of distorted corner and edge-sharing OLi2TiSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li2TiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   4.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.400
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.250  0.250  0.500  1.0
  Li  Li3  1  0.750  0.750  0.500  1.0
  Ti  Ti4  1  0.500  0.000  0.907  1.0
  Ti  Ti5  1  0.000  0.500  0.093  1.0
  Si  Si6  1  0.500  0.500  0.000  1.0
  Si  Si7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.290  1.0
  O  O9  1  0.000  0.500  0.710  1.0
  O  O10  1  0.500  0.295  0.784  1.0
  O  O11  1  0.500  0.705  0.784  1.0
  O  O12  1  0.705  0.500  0.216  1.0
  O  O13  1  0.000  0.795  0.216  1.0
  O  O14  1  0.000  0.205  0.216  1.0
  O  O15  1  0.295  0.500  0.216  1.0
  O  O16  1  0.795  0.000  0.784  1.0
  O  O17  1  0.205  0.000  0.784  1.0
[/CIF]
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The crystal structure described by Li2TiSiO5 crystallizes in the tetragonal P4/nmm space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 45°. Ti(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Si(1) is bonded to four equivalent O(2) atoms to form SiO4 tetrahedra that share corners with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to four equivalent Li(1) and one Ti(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 a mixture of distorted corner and edge-sharing OLi2TiSi trigonal pyramids. is represented by the CIF card [CIF]
data_Li2TiSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   4.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.400
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.250  0.250  0.500  1.0
  Li  Li3  1  0.750  0.750  0.500  1.0
  Ti  Ti4  1  0.500  0.000  0.907  1.0
  Ti  Ti5  1  0.000  0.500  0.093  1.0
  Si  Si6  1  0.500  0.500  0.000  1.0
  Si  Si7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.500  0.000  0.290  1.0
  O  O9  1  0.000  0.500  0.710  1.0
  O  O10  1  0.500  0.295  0.784  1.0
  O  O11  1  0.500  0.705  0.784  1.0
  O  O12  1  0.705  0.500  0.216  1.0
  O  O13  1  0.000  0.795  0.216  1.0
  O  O14  1  0.000  0.205  0.216  1.0
  O  O15  1  0.295  0.500  0.216  1.0
  O  O16  1  0.795  0.000  0.784  1.0
  O  O17  1  0.205  0.000  0.784  1.0
[/CIF]
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