The material described by LiTi8O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-61°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(3), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.543
_cell_length_c   9.287
_cell_angle_alpha   90.416
_cell_angle_beta   91.330
_cell_angle_gamma   90.069
_symmetry_Int_Tables_number   1
_cell_volume   271.395
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.104  0.391  0.639  1.0
  Ti  Ti2  1  0.628  0.601  0.871  1.0
  Ti  Ti3  1  0.368  0.916  0.367  1.0
  Ti  Ti4  1  0.862  0.107  0.122  1.0
  Ti  Ti5  1  0.896  0.609  0.361  1.0
  Ti  Ti6  1  0.372  0.399  0.129  1.0
  Ti  Ti7  1  0.632  0.084  0.633  1.0
  Ti  Ti8  1  0.138  0.893  0.878  1.0
  O  O9  1  0.461  0.402  0.722  1.0
  O  O10  1  0.956  0.608  0.771  1.0
  O  O11  1  0.039  0.894  0.270  1.0
  O  O12  1  0.544  0.104  0.229  1.0
  O  O13  1  0.539  0.598  0.278  1.0
  O  O14  1  0.044  0.392  0.229  1.0
  O  O15  1  0.961  0.106  0.730  1.0
  O  O16  1  0.456  0.896  0.771  1.0
  O  O17  1  0.820  0.849  0.989  1.0
  O  O18  1  0.329  0.162  0.504  1.0
  O  O19  1  0.678  0.347  0.008  1.0
  O  O20  1  0.180  0.653  0.492  1.0
  O  O21  1  0.180  0.151  0.011  1.0
  O  O22  1  0.671  0.838  0.496  1.0
  O  O23  1  0.322  0.653  0.992  1.0
  O  O24  1  0.820  0.347  0.508  1.0
[/CIF]
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The material described by LiTi8O16 crystallizes in the triclinic P-1 space group. Li(1) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(8) atoms to form LiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, faces with two equivalent Ti(1)O6 octahedra, and faces with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(6), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-54°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-61°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 22-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), and two equivalent Ti(3) atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Ti(4) and two equivalent Ti(2) atoms. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(3), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   5.543
_cell_length_c   9.287
_cell_angle_alpha   90.416
_cell_angle_beta   91.330
_cell_angle_gamma   90.069
_symmetry_Int_Tables_number   1
_cell_volume   271.395
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.104  0.391  0.639  1.0
  Ti  Ti2  1  0.628  0.601  0.871  1.0
  Ti  Ti3  1  0.368  0.916  0.367  1.0
  Ti  Ti4  1  0.862  0.107  0.122  1.0
  Ti  Ti5  1  0.896  0.609  0.361  1.0
  Ti  Ti6  1  0.372  0.399  0.129  1.0
  Ti  Ti7  1  0.632  0.084  0.633  1.0
  Ti  Ti8  1  0.138  0.893  0.878  1.0
  O  O9  1  0.461  0.402  0.722  1.0
  O  O10  1  0.956  0.608  0.771  1.0
  O  O11  1  0.039  0.894  0.270  1.0
  O  O12  1  0.544  0.104  0.229  1.0
  O  O13  1  0.539  0.598  0.278  1.0
  O  O14  1  0.044  0.392  0.229  1.0
  O  O15  1  0.961  0.106  0.730  1.0
  O  O16  1  0.456  0.896  0.771  1.0
  O  O17  1  0.820  0.849  0.989  1.0
  O  O18  1  0.329  0.162  0.504  1.0
  O  O19  1  0.678  0.347  0.008  1.0
  O  O20  1  0.180  0.653  0.492  1.0
  O  O21  1  0.180  0.151  0.011  1.0
  O  O22  1  0.671  0.838  0.496  1.0
  O  O23  1  0.322  0.653  0.992  1.0
  O  O24  1  0.820  0.347  0.508  1.0
[/CIF]
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