The structure described by LiTi2O4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-19°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)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, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted OLi3Ti3 octahedra that share corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(7)Li2Ti3 square pyramids, edges with three equivalent O(5)Li3Ti3 octahedra, edges with two equivalent O(7)Li2Ti3 square pyramids, edges with three equivalent O(3)Li2Ti3 square pyramids, and edges with two equivalent O(8)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(5)Li3Ti3 octahedra, corners with two equivalent O(3)Li2Ti3 square pyramids,  a cornercorner with one O(8)LiTi3 trigonal pyramid, edges with two equivalent O(5)Li3Ti3 octahedra, edges with three equivalent O(1)Li3Ti3 octahedra, and edges with three equivalent O(7)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(5)Li3Ti3 octahedra, corners with two equivalent O(3)Li2Ti3 square pyramids, edges with three equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(3)Li2Ti3 square pyramids, edges with three equivalent O(7)Li2Ti3 square pyramids, and  an edgeedge with one O(8)LiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(7)Li2Ti3 square pyramids,  a cornercorner with one O(8)LiTi3 trigonal pyramid, edges with two equivalent O(1)Li3Ti3 octahedra, edges with three equivalent O(5)Li3Ti3 octahedra, and edges with three equivalent O(3)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 1-11°. In the eighth O site, O(8) is bonded to one Li(2), one Ti(2), and two equivalent Ti(4) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(7)Li2Ti3 square pyramid, corners with two equivalent O(8)LiTi3 trigonal pyramids,  an edgeedge with one O(5)Li3Ti3 octahedra, and edges with two equivalent O(1)Li3Ti3 octahedra. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.940
_cell_length_b   8.155
_cell_length_c   8.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.814
_cell_formula_units_Z   4
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  0.000  0.623  0.007  1.0
  Li  Li1  1  0.500  0.377  0.507  1.0
  Li  Li2  1  0.500  0.630  0.754  1.0
  Li  Li3  1  0.000  0.370  0.254  1.0
  Ti  Ti4  1  0.000  0.646  0.501  1.0
  Ti  Ti5  1  0.000  0.117  0.506  1.0
  Ti  Ti6  1  0.500  0.354  0.001  1.0
  Ti  Ti7  1  0.500  0.883  0.006  1.0
  Ti  Ti8  1  0.500  0.642  0.246  1.0
  Ti  Ti9  1  0.500  0.112  0.245  1.0
  Ti  Ti10  1  0.000  0.358  0.746  1.0
  Ti  Ti11  1  0.000  0.888  0.745  1.0
  O  O12  1  0.000  0.627  0.722  1.0
  O  O13  1  0.000  0.127  0.732  1.0
  O  O14  1  0.500  0.373  0.222  1.0
  O  O15  1  0.500  0.873  0.232  1.0
  O  O16  1  0.500  0.618  0.476  1.0
  O  O17  1  0.500  0.135  0.474  1.0
  O  O18  1  0.000  0.382  0.976  1.0
  O  O19  1  0.000  0.865  0.974  1.0
  O  O20  1  0.000  0.376  0.522  1.0
  O  O21  1  0.000  0.877  0.520  1.0
  O  O22  1  0.500  0.624  0.022  1.0
  O  O23  1  0.500  0.123  0.020  1.0
  O  O24  1  0.500  0.385  0.768  1.0
  O  O25  1  0.500  0.871  0.777  1.0
  O  O26  1  0.000  0.615  0.268  1.0
  O  O27  1  0.000  0.129  0.277  1.0
[/CIF]
.
The structure described by LiTi2O4 crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(7), one O(8), and two equivalent O(1) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-16°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(5), one O(6), one O(7), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-18°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), one O(6), one O(8), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-19°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Li(2)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, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-17°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-18°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Ti(3), and one Ti(4) atom to form distorted OLi3Ti3 octahedra that share corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(7)Li2Ti3 square pyramids, edges with three equivalent O(5)Li3Ti3 octahedra, edges with two equivalent O(7)Li2Ti3 square pyramids, edges with three equivalent O(3)Li2Ti3 square pyramids, and edges with two equivalent O(8)LiTi3 trigonal pyramids. The corner-sharing octahedral tilt angles are 16°. In the second O site, O(2) is bonded in a T-shaped geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted OLi2Ti3 square pyramids that share corners with two equivalent O(5)Li3Ti3 octahedra, corners with two equivalent O(3)Li2Ti3 square pyramids,  a cornercorner with one O(8)LiTi3 trigonal pyramid, edges with two equivalent O(5)Li3Ti3 octahedra, edges with three equivalent O(1)Li3Ti3 octahedra, and edges with three equivalent O(7)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 4-10°. In the fourth O site, O(4) is bonded in a see-saw-like geometry to one Li(1), one Ti(4), and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Ti(2), and one Ti(3) atom to form OLi3Ti3 octahedra that share corners with two equivalent O(5)Li3Ti3 octahedra, corners with two equivalent O(3)Li2Ti3 square pyramids, edges with three equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(3)Li2Ti3 square pyramids, edges with three equivalent O(7)Li2Ti3 square pyramids, and  an edgeedge with one O(8)LiTi3 trigonal pyramid. The corner-sharing octahedral tilt angles are 8°. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(1), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with two equivalent O(1)Li3Ti3 octahedra, corners with two equivalent O(7)Li2Ti3 square pyramids,  a cornercorner with one O(8)LiTi3 trigonal pyramid, edges with two equivalent O(1)Li3Ti3 octahedra, edges with three equivalent O(5)Li3Ti3 octahedra, and edges with three equivalent O(3)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 1-11°. In the eighth O site, O(8) is bonded to one Li(2), one Ti(2), and two equivalent Ti(4) atoms to form OLiTi3 trigonal pyramids that share  a cornercorner with one O(3)Li2Ti3 square pyramid,  a cornercorner with one O(7)Li2Ti3 square pyramid, corners with two equivalent O(8)LiTi3 trigonal pyramids,  an edgeedge with one O(5)Li3Ti3 octahedra, and edges with two equivalent O(1)Li3Ti3 octahedra. is represented by the CIF card [CIF]
data_LiTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.940
_cell_length_b   8.155
_cell_length_c   8.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.814
_cell_formula_units_Z   4
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  0.000  0.623  0.007  1.0
  Li  Li1  1  0.500  0.377  0.507  1.0
  Li  Li2  1  0.500  0.630  0.754  1.0
  Li  Li3  1  0.000  0.370  0.254  1.0
  Ti  Ti4  1  0.000  0.646  0.501  1.0
  Ti  Ti5  1  0.000  0.117  0.506  1.0
  Ti  Ti6  1  0.500  0.354  0.001  1.0
  Ti  Ti7  1  0.500  0.883  0.006  1.0
  Ti  Ti8  1  0.500  0.642  0.246  1.0
  Ti  Ti9  1  0.500  0.112  0.245  1.0
  Ti  Ti10  1  0.000  0.358  0.746  1.0
  Ti  Ti11  1  0.000  0.888  0.745  1.0
  O  O12  1  0.000  0.627  0.722  1.0
  O  O13  1  0.000  0.127  0.732  1.0
  O  O14  1  0.500  0.373  0.222  1.0
  O  O15  1  0.500  0.873  0.232  1.0
  O  O16  1  0.500  0.618  0.476  1.0
  O  O17  1  0.500  0.135  0.474  1.0
  O  O18  1  0.000  0.382  0.976  1.0
  O  O19  1  0.000  0.865  0.974  1.0
  O  O20  1  0.000  0.376  0.522  1.0
  O  O21  1  0.000  0.877  0.520  1.0
  O  O22  1  0.500  0.624  0.022  1.0
  O  O23  1  0.500  0.123  0.020  1.0
  O  O24  1  0.500  0.385  0.768  1.0
  O  O25  1  0.500  0.871  0.777  1.0
  O  O26  1  0.000  0.615  0.268  1.0
  O  O27  1  0.000  0.129  0.277  1.0
[/CIF]
.