The material structure described by LiTi8O16 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(3), and two equivalent O(7) atoms. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Ti site, Ti(2) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to one O(5), one O(9), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(5), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(5), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.792
_cell_length_b   7.792
_cell_length_c   9.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.872
_symmetry_Int_Tables_number   1
_cell_volume   575.418
_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  0.158  0.158  0.544  1.0
  Li  Li1  1  0.842  0.842  0.044  1.0
  Ti  Ti2  1  0.272  0.525  0.635  1.0
  Ti  Ti3  1  0.017  0.765  0.644  1.0
  Ti  Ti4  1  0.368  0.368  0.356  1.0
  Ti  Ti5  1  0.102  0.603  0.364  1.0
  Ti  Ti6  1  0.148  0.148  0.864  1.0
  Ti  Ti7  1  0.397  0.898  0.864  1.0
  Ti  Ti8  1  0.898  0.397  0.864  1.0
  Ti  Ti9  1  0.632  0.632  0.856  1.0
  Ti  Ti10  1  0.235  0.984  0.144  1.0
  Ti  Ti11  1  0.728  0.475  0.135  1.0
  Ti  Ti12  1  0.475  0.728  0.135  1.0
  Ti  Ti13  1  0.984  0.235  0.144  1.0
  Ti  Ti14  1  0.765  0.017  0.644  1.0
  Ti  Ti15  1  0.525  0.272  0.635  1.0
  Ti  Ti16  1  0.852  0.852  0.364  1.0
  Ti  Ti17  1  0.603  0.102  0.364  1.0
  O  O18  1  0.412  0.664  0.774  1.0
  O  O19  1  0.279  0.779  0.035  1.0
  O  O20  1  0.221  0.721  0.535  1.0
  O  O21  1  0.336  0.588  0.274  1.0
  O  O22  1  0.282  0.282  0.717  1.0
  O  O23  1  0.041  0.540  0.728  1.0
  O  O24  1  0.788  0.788  0.728  1.0
  O  O25  1  0.901  0.652  0.465  1.0
  O  O26  1  0.397  0.154  0.465  1.0
  O  O27  1  0.154  0.397  0.465  1.0
  O  O28  1  0.099  0.348  0.965  1.0
  O  O29  1  0.846  0.603  0.965  1.0
  O  O30  1  0.348  0.099  0.965  1.0
  O  O31  1  0.212  0.212  0.228  1.0
  O  O32  1  0.959  0.460  0.228  1.0
  O  O33  1  0.718  0.718  0.217  1.0
  O  O34  1  0.166  0.916  0.772  1.0
  O  O35  1  0.664  0.412  0.774  1.0
  O  O36  1  0.916  0.166  0.772  1.0
  O  O37  1  0.779  0.279  0.035  1.0
  O  O38  1  0.524  0.524  0.035  1.0
  O  O39  1  0.027  0.027  0.036  1.0
  O  O40  1  0.721  0.221  0.535  1.0
  O  O41  1  0.476  0.476  0.535  1.0
  O  O42  1  0.973  0.973  0.536  1.0
  O  O43  1  0.834  0.084  0.272  1.0
  O  O44  1  0.588  0.336  0.274  1.0
  O  O45  1  0.084  0.834  0.272  1.0
  O  O46  1  0.540  0.041  0.728  1.0
  O  O47  1  0.652  0.901  0.465  1.0
  O  O48  1  0.603  0.846  0.965  1.0
  O  O49  1  0.460  0.959  0.228  1.0
[/CIF]
.
The material structure described by LiTi8O16 crystallizes in the orthorhombic Cmc2_1 space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(10), one O(3), and two equivalent O(7) atoms. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. In the second Ti site, Ti(2) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third Ti site, Ti(3) is bonded to one O(5), one O(9), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(3), two equivalent O(6), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-48°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(5), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Ti(3), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Li(1), one Ti(5), and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.792
_cell_length_b   7.792
_cell_length_c   9.621
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.872
_symmetry_Int_Tables_number   1
_cell_volume   575.418
_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  0.158  0.158  0.544  1.0
  Li  Li1  1  0.842  0.842  0.044  1.0
  Ti  Ti2  1  0.272  0.525  0.635  1.0
  Ti  Ti3  1  0.017  0.765  0.644  1.0
  Ti  Ti4  1  0.368  0.368  0.356  1.0
  Ti  Ti5  1  0.102  0.603  0.364  1.0
  Ti  Ti6  1  0.148  0.148  0.864  1.0
  Ti  Ti7  1  0.397  0.898  0.864  1.0
  Ti  Ti8  1  0.898  0.397  0.864  1.0
  Ti  Ti9  1  0.632  0.632  0.856  1.0
  Ti  Ti10  1  0.235  0.984  0.144  1.0
  Ti  Ti11  1  0.728  0.475  0.135  1.0
  Ti  Ti12  1  0.475  0.728  0.135  1.0
  Ti  Ti13  1  0.984  0.235  0.144  1.0
  Ti  Ti14  1  0.765  0.017  0.644  1.0
  Ti  Ti15  1  0.525  0.272  0.635  1.0
  Ti  Ti16  1  0.852  0.852  0.364  1.0
  Ti  Ti17  1  0.603  0.102  0.364  1.0
  O  O18  1  0.412  0.664  0.774  1.0
  O  O19  1  0.279  0.779  0.035  1.0
  O  O20  1  0.221  0.721  0.535  1.0
  O  O21  1  0.336  0.588  0.274  1.0
  O  O22  1  0.282  0.282  0.717  1.0
  O  O23  1  0.041  0.540  0.728  1.0
  O  O24  1  0.788  0.788  0.728  1.0
  O  O25  1  0.901  0.652  0.465  1.0
  O  O26  1  0.397  0.154  0.465  1.0
  O  O27  1  0.154  0.397  0.465  1.0
  O  O28  1  0.099  0.348  0.965  1.0
  O  O29  1  0.846  0.603  0.965  1.0
  O  O30  1  0.348  0.099  0.965  1.0
  O  O31  1  0.212  0.212  0.228  1.0
  O  O32  1  0.959  0.460  0.228  1.0
  O  O33  1  0.718  0.718  0.217  1.0
  O  O34  1  0.166  0.916  0.772  1.0
  O  O35  1  0.664  0.412  0.774  1.0
  O  O36  1  0.916  0.166  0.772  1.0
  O  O37  1  0.779  0.279  0.035  1.0
  O  O38  1  0.524  0.524  0.035  1.0
  O  O39  1  0.027  0.027  0.036  1.0
  O  O40  1  0.721  0.221  0.535  1.0
  O  O41  1  0.476  0.476  0.535  1.0
  O  O42  1  0.973  0.973  0.536  1.0
  O  O43  1  0.834  0.084  0.272  1.0
  O  O44  1  0.588  0.336  0.274  1.0
  O  O45  1  0.084  0.834  0.272  1.0
  O  O46  1  0.540  0.041  0.728  1.0
  O  O47  1  0.652  0.901  0.465  1.0
  O  O48  1  0.603  0.846  0.965  1.0
  O  O49  1  0.460  0.959  0.228  1.0
[/CIF]
.