The material structure described by LiTi4O8 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(6) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-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(3), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Ti(3), and two equivalent Ti(2) atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent O(6)Li2Ti3 square pyramids, corners with two equivalent O(3)LiTi3 tetrahedra, and edges with two equivalent O(6)Li2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(3)LiTi3 tetrahedra, edges with two equivalent O(6)Li2Ti3 square pyramids, and edges with two equivalent O(3)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.974
_cell_length_b   5.067
_cell_length_c   9.637
_cell_angle_alpha   88.883
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.199
_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  0.065  0.465  1.0
  Ti  Ti1  1  0.000  0.961  0.861  1.0
  Ti  Ti2  1  0.000  0.535  0.356  1.0
  Ti  Ti3  1  0.500  0.474  0.644  1.0
  Ti  Ti4  1  0.500  0.042  0.133  1.0
  O  O5  1  0.000  0.830  0.229  1.0
  O  O6  1  0.500  0.808  0.965  1.0
  O  O7  1  0.500  0.697  0.468  1.0
  O  O8  1  0.000  0.678  0.726  1.0
  O  O9  1  0.500  0.308  0.282  1.0
  O  O10  1  0.000  0.291  0.532  1.0
  O  O11  1  0.000  0.199  0.035  1.0
  O  O12  1  0.500  0.172  0.772  1.0
[/CIF]
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The material structure described by LiTi4O8 crystallizes in the monoclinic Pm space group. Li(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(5), and two equivalent O(6) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(7), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(6), two equivalent O(3), and two equivalent O(5) atoms to form a mixture of edge and corner-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(3), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Ti(3), and two equivalent Ti(2) atoms to form distorted OLiTi3 tetrahedra that share corners with two equivalent O(6)Li2Ti3 square pyramids, corners with two equivalent O(3)LiTi3 tetrahedra, and edges with two equivalent O(6)Li2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(2) atoms. In the sixth O site, O(6) is bonded to two equivalent Li(1), one Ti(2), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(3)LiTi3 tetrahedra, edges with two equivalent O(6)Li2Ti3 square pyramids, and edges with two equivalent O(3)LiTi3 tetrahedra. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LiTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.974
_cell_length_b   5.067
_cell_length_c   9.637
_cell_angle_alpha   88.883
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   145.199
_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  0.065  0.465  1.0
  Ti  Ti1  1  0.000  0.961  0.861  1.0
  Ti  Ti2  1  0.000  0.535  0.356  1.0
  Ti  Ti3  1  0.500  0.474  0.644  1.0
  Ti  Ti4  1  0.500  0.042  0.133  1.0
  O  O5  1  0.000  0.830  0.229  1.0
  O  O6  1  0.500  0.808  0.965  1.0
  O  O7  1  0.500  0.697  0.468  1.0
  O  O8  1  0.000  0.678  0.726  1.0
  O  O9  1  0.500  0.308  0.282  1.0
  O  O10  1  0.000  0.291  0.532  1.0
  O  O11  1  0.000  0.199  0.035  1.0
  O  O12  1  0.500  0.172  0.772  1.0
[/CIF]
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