The material described by Li2Ti3O7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-81°. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 9-70°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 32°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(2), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded to one Li(1), three equivalent Li(2), and one Ti(2) atom to form OLi4Ti trigonal bipyramids that share corners with two equivalent O(3)Li4Ti trigonal bipyramids,  a cornercorner with one O(5)Ti4 trigonal pyramid, and edges with two equivalent O(3)Li4Ti trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(3)Li4Ti trigonal bipyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent O(5)Ti4 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded to one Ti(3) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.736
_cell_length_b   7.530
_cell_length_c   9.356
_cell_angle_alpha   82.513
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.003
_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  0.250  0.400  0.826  1.0
  Li  Li1  1  0.750  0.600  0.174  1.0
  Li  Li2  1  0.250  0.575  0.405  1.0
  Li  Li3  1  0.750  0.425  0.595  1.0
  Ti  Ti4  1  0.250  0.835  0.968  1.0
  Ti  Ti5  1  0.750  0.165  0.032  1.0
  Ti  Ti6  1  0.250  0.734  0.659  1.0
  Ti  Ti7  1  0.750  0.266  0.341  1.0
  Ti  Ti8  1  0.250  0.948  0.278  1.0
  Ti  Ti9  1  0.750  0.052  0.722  1.0
  O  O10  1  0.250  0.742  0.164  1.0
  O  O11  1  0.750  0.258  0.836  1.0
  O  O12  1  0.250  0.821  0.450  1.0
  O  O13  1  0.750  0.179  0.550  1.0
  O  O14  1  0.250  0.507  0.625  1.0
  O  O15  1  0.750  0.493  0.375  1.0
  O  O16  1  0.250  0.645  0.872  1.0
  O  O17  1  0.750  0.355  0.128  1.0
  O  O18  1  0.250  0.992  0.758  1.0
  O  O19  1  0.750  0.008  0.242  1.0
  O  O20  1  0.250  0.197  0.335  1.0
  O  O21  1  0.750  0.803  0.665  1.0
  O  O22  1  0.250  0.094  0.049  1.0
  O  O23  1  0.750  0.906  0.951  1.0
[/CIF]
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The material described by Li2Ti3O7 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form LiO4 trigonal pyramids that share corners with three equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 17-81°. In the second Li site, Li(2) is bonded to one O(1), one O(2), and three equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 9-70°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(4), one O(5), and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with three equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 32°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 32°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(6), one O(7), and two equivalent O(5) atoms. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Ti(1), and one Ti(3) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(2), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded to one Li(1), three equivalent Li(2), and one Ti(2) atom to form OLi4Ti trigonal bipyramids that share corners with two equivalent O(3)Li4Ti trigonal bipyramids,  a cornercorner with one O(5)Ti4 trigonal pyramid, and edges with two equivalent O(3)Li4Ti trigonal bipyramids. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(3)Li4Ti trigonal bipyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid, corners with two equivalent O(5)Ti4 trigonal pyramids, and edges with two equivalent O(7)Ti4 trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the seventh O site, O(7) is bonded to one Ti(3) and three equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2Ti3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.736
_cell_length_b   7.530
_cell_length_c   9.356
_cell_angle_alpha   82.513
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.003
_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  0.250  0.400  0.826  1.0
  Li  Li1  1  0.750  0.600  0.174  1.0
  Li  Li2  1  0.250  0.575  0.405  1.0
  Li  Li3  1  0.750  0.425  0.595  1.0
  Ti  Ti4  1  0.250  0.835  0.968  1.0
  Ti  Ti5  1  0.750  0.165  0.032  1.0
  Ti  Ti6  1  0.250  0.734  0.659  1.0
  Ti  Ti7  1  0.750  0.266  0.341  1.0
  Ti  Ti8  1  0.250  0.948  0.278  1.0
  Ti  Ti9  1  0.750  0.052  0.722  1.0
  O  O10  1  0.250  0.742  0.164  1.0
  O  O11  1  0.750  0.258  0.836  1.0
  O  O12  1  0.250  0.821  0.450  1.0
  O  O13  1  0.750  0.179  0.550  1.0
  O  O14  1  0.250  0.507  0.625  1.0
  O  O15  1  0.750  0.493  0.375  1.0
  O  O16  1  0.250  0.645  0.872  1.0
  O  O17  1  0.750  0.355  0.128  1.0
  O  O18  1  0.250  0.992  0.758  1.0
  O  O19  1  0.750  0.008  0.242  1.0
  O  O20  1  0.250  0.197  0.335  1.0
  O  O21  1  0.750  0.803  0.665  1.0
  O  O22  1  0.250  0.094  0.049  1.0
  O  O23  1  0.750  0.906  0.951  1.0
[/CIF]
.