The material structure described by Li6Ti2O7 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(2)O5 square pyramids, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(1)O5 square pyramids, corners with four equivalent Li(2)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Li(3)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra, edges with three equivalent Li(3)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(3)Li5Ti octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(3)Li5Ti octahedra, and edges with four equivalent O(4)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Ti(1) atom to form OLi5Ti octahedra that share corners with three equivalent O(1)Li4Ti2 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(3)Li5Ti octahedra, and edges with four equivalent O(4)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with three equivalent O(2)Li4Ti2 octahedra, corners with three equivalent O(5)Li4Ti2 octahedra,  an edgeedge with one O(2)Li4Ti2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 6-20°. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 6-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   5.132
_cell_angle_alpha   72.155
_cell_angle_beta   72.155
_cell_angle_gamma   60.939
_symmetry_Int_Tables_number   1
_cell_volume   139.514
_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  0.077  0.650  0.275  1.0
  Li  Li1  1  0.632  0.098  0.270  1.0
  Li  Li2  1  0.363  0.375  0.686  1.0
  Li  Li3  1  0.625  0.637  0.314  1.0
  Li  Li4  1  0.902  0.368  0.730  1.0
  Li  Li5  1  0.350  0.923  0.725  1.0
  Ti  Ti6  1  0.855  0.872  0.761  1.0
  Ti  Ti7  1  0.128  0.145  0.239  1.0
  O  O8  1  0.995  0.005  0.000  1.0
  O  O9  1  0.219  0.781  0.500  1.0
  O  O10  1  0.241  0.264  0.449  1.0
  O  O11  1  0.486  0.019  0.998  1.0
  O  O12  1  0.981  0.514  0.002  1.0
  O  O13  1  0.736  0.759  0.551  1.0
  O  O14  1  0.764  0.236  0.500  1.0
[/CIF]
.
The material structure described by Li6Ti2O7 crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(2)O5 square pyramids, corners with four equivalent Li(1)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(2)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and two equivalent O(3) atoms to form LiO5 square pyramids that share corners with two equivalent Li(3)O5 square pyramids, corners with three equivalent Li(1)O5 square pyramids, corners with four equivalent Li(2)O5 square pyramids, edges with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(3)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted LiO5 square pyramids that share corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, corners with two equivalent Li(3)O5 square pyramids, edges with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(3)O5 square pyramid, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Li(3)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra, edges with three equivalent Li(3)O5 square pyramids, edges with four equivalent Li(1)O5 square pyramids, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-3°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(3)Li5Ti octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(3)Li5Ti octahedra, and edges with four equivalent O(4)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 8-20°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one Ti(1) atom to form OLi5Ti octahedra that share corners with three equivalent O(1)Li4Ti2 octahedra,  an edgeedge with one O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(3)Li5Ti octahedra, and edges with four equivalent O(4)Li4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with three equivalent O(2)Li4Ti2 octahedra, corners with three equivalent O(5)Li4Ti2 octahedra,  an edgeedge with one O(2)Li4Ti2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 6-20°. In the fifth O site, O(5) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form OLi4Ti2 octahedra that share corners with six equivalent O(4)Li4Ti2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, edges with two equivalent O(4)Li4Ti2 octahedra, and edges with four equivalent O(3)Li5Ti octahedra. The corner-sharing octahedral tilt angles range from 6-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ti2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   5.132
_cell_angle_alpha   72.155
_cell_angle_beta   72.155
_cell_angle_gamma   60.939
_symmetry_Int_Tables_number   1
_cell_volume   139.514
_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  0.077  0.650  0.275  1.0
  Li  Li1  1  0.632  0.098  0.270  1.0
  Li  Li2  1  0.363  0.375  0.686  1.0
  Li  Li3  1  0.625  0.637  0.314  1.0
  Li  Li4  1  0.902  0.368  0.730  1.0
  Li  Li5  1  0.350  0.923  0.725  1.0
  Ti  Ti6  1  0.855  0.872  0.761  1.0
  Ti  Ti7  1  0.128  0.145  0.239  1.0
  O  O8  1  0.995  0.005  0.000  1.0
  O  O9  1  0.219  0.781  0.500  1.0
  O  O10  1  0.241  0.264  0.449  1.0
  O  O11  1  0.486  0.019  0.998  1.0
  O  O12  1  0.981  0.514  0.002  1.0
  O  O13  1  0.736  0.759  0.551  1.0
  O  O14  1  0.764  0.236  0.500  1.0
[/CIF]
.