The material structure described by Li7Ti12O24 crystallizes in the monoclinic Pm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(23), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(12)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(10)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third Li site, Li(3) is bonded to one O(10), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), two equivalent O(13), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fifth Li site, Li(5) is bonded to one O(15), one O(17), two equivalent O(16), and two equivalent O(22) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(12)O6 octahedra,  a cornercorner with one Ti(9)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Ti(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the sixth Li site, Li(6) is bonded to one O(16), one O(18), two equivalent O(11), and two equivalent O(17) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the seventh Li site, Li(7) is bonded to one O(19), one O(21), two equivalent O(20), and two equivalent O(24) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(11)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Ti(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the second Ti site, Ti(2) is bonded to one O(14), one O(4), two equivalent O(3), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the third Ti site, Ti(3) is bonded to one O(19), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(7)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth Ti site, Ti(4) is bonded to one O(18), one O(8), two equivalent O(13), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(22), two equivalent O(11), and two equivalent O(17) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ti(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the seventh Ti site, Ti(7) is bonded to one O(13), one O(3), two equivalent O(14), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Ti site, Ti(8) is bonded to one O(16), one O(24), two equivalent O(15), and two equivalent O(21) atoms to form TiO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Ti(8)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, and edges with two equivalent Ti(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth Ti site, Ti(9) is bonded to one O(17), one O(7), two equivalent O(12), and two equivalent O(18) atoms to form TiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Ti(9)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth Ti site, Ti(10) is bonded to one O(20), one O(6), two equivalent O(19), and two equivalent O(23) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Ti(10)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(12)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the eleventh Ti site, Ti(11) is bonded to one O(11), one O(21), two equivalent O(16), and two equivalent O(22) atoms to form TiO6 octahedra that share  a cornercorner with one Li(7)O6 octahedra, corners with four equivalent Ti(11)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the twelfth Ti site, Ti(12) is bonded to one O(15), one O(23), two equivalent O(20), and two equivalent O(24) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Ti(12)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(5), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(1)Li3Ti3 octahedra,  a cornercorner with one O(9)Li2Ti3 square pyramid, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(2)Li2Ti3 square pyramids, and edges with four equivalent O(5)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(2)Li2Ti3 square pyramids, edges with two equivalent O(1)Li3Ti3 octahedra, edges with four equivalent O(6)Li3Ti3 octahedra, and edges with two equivalent O(5)Li2Ti3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(3), one Ti(7), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Li(2), one Ti(2), and two equivalent Ti(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(5)Li2Ti3 square pyramids, edges with two equivalent O(6)Li3Ti3 octahedra, edges with four equivalent O(1)Li3Ti3 octahedra, and edges with two equivalent O(2)Li2Ti3 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Ti(10), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(6)Li3Ti3 octahedra,  a cornercorner with one O(20)Li2Ti3 square pyramid, edges with two equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti3 square pyramids, and edges with four equivalent O(2)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 3-8°. In the seventh O site, O(7) is bonded to two equivalent Li(4), one Ti(9), and two equivalent Ti(4) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(17)Li3Ti3 octahedra, corners with four equivalent O(7)Li2Ti3 square pyramids, and edges with four equivalent O(13)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a square co-planar geometry to one Li(3), one Ti(4), and two equivalent Ti(7) atoms. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ti(5), and two equivalent Ti(2) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(1)Li3Ti3 octahedra, corners with four equivalent O(9)Li2Ti3 square pyramids, and edges with four equivalent O(3)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the tenth O site, O(10) is bonded in a square co-planar geometry to one Li(3), one Ti(1), and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to two equivalent Li(6), one Ti(11), and two equivalent Ti(6) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(11)Li2Ti3 square pyramids, edges with two equivalent O(16)Li3Ti3 octahedra, edges with four equivalent O(17)Li3Ti3 octahedra, and edges with two equivalent O(22)Li2Ti3 square pyramids. In the twelfth O site, O(12) is bonded in a square co-planar geometry to one Li(4), one Ti(6), and two equivalent Ti(9) atoms. In the thirteenth O site, O(13) is bonded to two equivalent Li(4), one Ti(7), and two equivalent Ti(4) atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Ti(7) atoms. In the fifteenth O site, O(15) is bonded in a square co-planar geometry to one Li(5), one Ti(12), and two equivalent Ti(8) atoms. In the sixteenth O site, O(16) is bonded to one Li(6), two equivalent Li(5), one Ti(8), and two equivalent Ti(11) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(16)Li3Ti3 octahedra,  a cornercorner with one O(24)Li2Ti3 square pyramid, edges with two equivalent O(17)Li3Ti3 octahedra, edges with two equivalent O(11)Li2Ti3 square pyramids, and edges with four equivalent O(22)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the seventeenth O site, O(17) is bonded to one Li(5), two equivalent Li(6), one Ti(9), and two equivalent Ti(6) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(17)Li3Ti3 octahedra,  a cornercorner with one O(7)Li2Ti3 square pyramid, edges with two equivalent O(16)Li3Ti3 octahedra, edges with two equivalent O(22)Li2Ti3 square pyramids, and edges with four equivalent O(11)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O site, O(18) is bonded in a square co-planar geometry to one Li(6), one Ti(4), and two equivalent Ti(9) atoms. In the nineteenth O site, O(19) is bonded in a square co-planar geometry to one Li(7), one Ti(3), and two equivalent Ti(10) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(7), one Ti(10), and two equivalent Ti(12) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(6)Li3Ti3 octahedra, corners with four equivalent O(20)Li2Ti3 square pyramids, and edges with four equivalent O(24)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the twenty-first O site, O(21) is bonded in a square co-planar geometry to one Li(7), one Ti(11), and two equivalent Ti(8) atoms. In the twenty-second O site, O(22) is bonded to two equivalent Li(5), one Ti(6), and two equivalent Ti(11) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(22)Li2Ti3 square pyramids, edges with two equivalent O(17)Li3Ti3 octahedra, edges with four equivalent O(16)Li3Ti3 octahedra, and edges with two equivalent O(11)Li2Ti3 square pyramids. In the twenty-third O site, O(23) is bonded in a square co-planar geometry to one Li(1), one Ti(12), and two equivalent Ti(10) atoms. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(7), one Ti(8), and two equivalent Ti(12) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(16)Li3Ti3 octahedra, corners with four equivalent O(24)Li2Ti3 square pyramids, and edges with four equivalent O(20)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li7Ti12O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.999
_cell_length_b   4.019
_cell_length_c   26.163
_cell_angle_alpha   89.953
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.452
_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  0.750  0.957  1.0
  Li  Li1  1  0.000  0.751  0.872  1.0
  Li  Li2  1  0.500  0.249  0.705  1.0
  Li  Li3  1  0.000  0.751  0.540  1.0
  Li  Li4  1  0.500  0.750  0.288  1.0
  Li  Li5  1  0.500  0.249  0.377  1.0
  Li  Li6  1  0.000  0.249  0.120  1.0
  Ti  Ti7  1  0.500  0.251  0.869  1.0
  Ti  Ti8  1  0.000  0.751  0.713  1.0
  Ti  Ti9  1  0.000  0.250  0.964  1.0
  Ti  Ti10  1  0.500  0.249  0.538  1.0
  Ti  Ti11  1  0.500  0.751  0.792  1.0
  Ti  Ti12  1  0.000  0.749  0.380  1.0
  Ti  Ti13  1  0.000  0.277  0.624  1.0
  Ti  Ti14  1  0.500  0.249  0.207  1.0
  Ti  Ti15  1  0.500  0.749  0.458  1.0
  Ti  Ti16  1  0.000  0.749  0.040  1.0
  Ti  Ti17  1  0.000  0.250  0.286  1.0
  Ti  Ti18  1  0.500  0.749  0.129  1.0
  O  O19  1  0.500  0.750  0.871  1.0
  O  O20  1  0.500  0.250  0.951  1.0
  O  O21  1  0.000  0.249  0.701  1.0
  O  O22  1  0.000  0.750  0.789  1.0
  O  O23  1  0.000  0.250  0.882  1.0
  O  O24  1  0.000  0.750  0.962  1.0
  O  O25  1  0.500  0.749  0.536  1.0
  O  O26  1  0.500  0.248  0.617  1.0
  O  O27  1  0.500  0.750  0.714  1.0
  O  O28  1  0.500  0.251  0.794  1.0
  O  O29  1  0.000  0.250  0.367  1.0
  O  O30  1  0.000  0.749  0.456  1.0
  O  O31  1  0.000  0.247  0.548  1.0
  O  O32  1  0.000  0.740  0.633  1.0
  O  O33  1  0.500  0.749  0.205  1.0
  O  O34  1  0.500  0.250  0.287  1.0
  O  O35  1  0.500  0.750  0.379  1.0
  O  O36  1  0.500  0.249  0.461  1.0
  O  O37  1  0.000  0.249  0.038  1.0
  O  O38  1  0.000  0.749  0.118  1.0
  O  O39  1  0.000  0.249  0.210  1.0
  O  O40  1  0.000  0.750  0.299  1.0
  O  O41  1  0.500  0.749  0.048  1.0
  O  O42  1  0.500  0.249  0.130  1.0
[/CIF]
.
The material structure described by Li7Ti12O24 crystallizes in the monoclinic Pm space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(23), two equivalent O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(12)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, and edges with four equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Li site, Li(2) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(10)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the third Li site, Li(3) is bonded to one O(10), one O(8), two equivalent O(3), and two equivalent O(9) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth Li site, Li(4) is bonded to one O(12), one O(14), two equivalent O(13), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra, corners with four equivalent Li(4)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the fifth Li site, Li(5) is bonded to one O(15), one O(17), two equivalent O(16), and two equivalent O(22) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(12)O6 octahedra,  a cornercorner with one Ti(9)O6 octahedra, corners with four equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Ti(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the sixth Li site, Li(6) is bonded to one O(16), one O(18), two equivalent O(11), and two equivalent O(17) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with four equivalent Li(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the seventh Li site, Li(7) is bonded to one O(19), one O(21), two equivalent O(20), and two equivalent O(24) atoms to form LiO6 octahedra that share  a cornercorner with one Ti(11)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Li(7)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Ti(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(2), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the second Ti site, Ti(2) is bonded to one O(14), one O(4), two equivalent O(3), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-18°. In the third Ti site, Ti(3) is bonded to one O(19), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share  a cornercorner with one Li(7)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the fourth Ti site, Ti(4) is bonded to one O(18), one O(8), two equivalent O(13), and two equivalent O(7) atoms to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(9), two equivalent O(10), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with four equivalent Ti(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(22), two equivalent O(11), and two equivalent O(17) atoms to form TiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra, corners with four equivalent Ti(6)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, edges with two equivalent Ti(9)O6 octahedra, and edges with four equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the seventh Ti site, Ti(7) is bonded to one O(13), one O(3), two equivalent O(14), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the eighth Ti site, Ti(8) is bonded to one O(16), one O(24), two equivalent O(15), and two equivalent O(21) atoms to form TiO6 octahedra that share  a cornercorner with one Li(6)O6 octahedra, corners with four equivalent Ti(8)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(11)O6 octahedra, and edges with two equivalent Ti(12)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the ninth Ti site, Ti(9) is bonded to one O(17), one O(7), two equivalent O(12), and two equivalent O(18) atoms to form TiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Ti(9)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the tenth Ti site, Ti(10) is bonded to one O(20), one O(6), two equivalent O(19), and two equivalent O(23) atoms to form TiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Ti(10)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with two equivalent Ti(12)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the eleventh Ti site, Ti(11) is bonded to one O(11), one O(21), two equivalent O(16), and two equivalent O(22) atoms to form TiO6 octahedra that share  a cornercorner with one Li(7)O6 octahedra, corners with four equivalent Ti(11)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-19°. In the twelfth Ti site, Ti(12) is bonded to one O(15), one O(23), two equivalent O(20), and two equivalent O(24) atoms to form TiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra, corners with four equivalent Ti(12)O6 octahedra, edges with two equivalent Ti(10)O6 octahedra, edges with two equivalent Ti(8)O6 octahedra, and edges with four equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Ti(5), and two equivalent Ti(1) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(1)Li3Ti3 octahedra,  a cornercorner with one O(9)Li2Ti3 square pyramid, edges with two equivalent O(6)Li3Ti3 octahedra, edges with two equivalent O(2)Li2Ti3 square pyramids, and edges with four equivalent O(5)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Ti(3) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(2)Li2Ti3 square pyramids, edges with two equivalent O(1)Li3Ti3 octahedra, edges with four equivalent O(6)Li3Ti3 octahedra, and edges with two equivalent O(5)Li2Ti3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(3), one Ti(7), and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Li(2), one Ti(2), and two equivalent Ti(5) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ti(3), and two equivalent Ti(1) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(5)Li2Ti3 square pyramids, edges with two equivalent O(6)Li3Ti3 octahedra, edges with four equivalent O(1)Li3Ti3 octahedra, and edges with two equivalent O(2)Li2Ti3 square pyramids. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Li(1), one Ti(10), and two equivalent Ti(3) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(6)Li3Ti3 octahedra,  a cornercorner with one O(20)Li2Ti3 square pyramid, edges with two equivalent O(1)Li3Ti3 octahedra, edges with two equivalent O(5)Li2Ti3 square pyramids, and edges with four equivalent O(2)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 3-8°. In the seventh O site, O(7) is bonded to two equivalent Li(4), one Ti(9), and two equivalent Ti(4) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(17)Li3Ti3 octahedra, corners with four equivalent O(7)Li2Ti3 square pyramids, and edges with four equivalent O(13)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded in a square co-planar geometry to one Li(3), one Ti(4), and two equivalent Ti(7) atoms. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ti(5), and two equivalent Ti(2) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(1)Li3Ti3 octahedra, corners with four equivalent O(9)Li2Ti3 square pyramids, and edges with four equivalent O(3)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the tenth O site, O(10) is bonded in a square co-planar geometry to one Li(3), one Ti(1), and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to two equivalent Li(6), one Ti(11), and two equivalent Ti(6) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(11)Li2Ti3 square pyramids, edges with two equivalent O(16)Li3Ti3 octahedra, edges with four equivalent O(17)Li3Ti3 octahedra, and edges with two equivalent O(22)Li2Ti3 square pyramids. In the twelfth O site, O(12) is bonded in a square co-planar geometry to one Li(4), one Ti(6), and two equivalent Ti(9) atoms. In the thirteenth O site, O(13) is bonded to two equivalent Li(4), one Ti(7), and two equivalent Ti(4) atoms to form a mixture of corner and edge-sharing OLi2Ti3 square pyramids. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(4), one Ti(2), and two equivalent Ti(7) atoms. In the fifteenth O site, O(15) is bonded in a square co-planar geometry to one Li(5), one Ti(12), and two equivalent Ti(8) atoms. In the sixteenth O site, O(16) is bonded to one Li(6), two equivalent Li(5), one Ti(8), and two equivalent Ti(11) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(16)Li3Ti3 octahedra,  a cornercorner with one O(24)Li2Ti3 square pyramid, edges with two equivalent O(17)Li3Ti3 octahedra, edges with two equivalent O(11)Li2Ti3 square pyramids, and edges with four equivalent O(22)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles range from 1-2°. In the seventeenth O site, O(17) is bonded to one Li(5), two equivalent Li(6), one Ti(9), and two equivalent Ti(6) atoms to form OLi3Ti3 octahedra that share corners with four equivalent O(17)Li3Ti3 octahedra,  a cornercorner with one O(7)Li2Ti3 square pyramid, edges with two equivalent O(16)Li3Ti3 octahedra, edges with two equivalent O(22)Li2Ti3 square pyramids, and edges with four equivalent O(11)Li2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O site, O(18) is bonded in a square co-planar geometry to one Li(6), one Ti(4), and two equivalent Ti(9) atoms. In the nineteenth O site, O(19) is bonded in a square co-planar geometry to one Li(7), one Ti(3), and two equivalent Ti(10) atoms. In the twentieth O site, O(20) is bonded to two equivalent Li(7), one Ti(10), and two equivalent Ti(12) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(6)Li3Ti3 octahedra, corners with four equivalent O(20)Li2Ti3 square pyramids, and edges with four equivalent O(24)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. In the twenty-first O site, O(21) is bonded in a square co-planar geometry to one Li(7), one Ti(11), and two equivalent Ti(8) atoms. In the twenty-second O site, O(22) is bonded to two equivalent Li(5), one Ti(6), and two equivalent Ti(11) atoms to form OLi2Ti3 square pyramids that share corners with four equivalent O(22)Li2Ti3 square pyramids, edges with two equivalent O(17)Li3Ti3 octahedra, edges with four equivalent O(16)Li3Ti3 octahedra, and edges with two equivalent O(11)Li2Ti3 square pyramids. In the twenty-third O site, O(23) is bonded in a square co-planar geometry to one Li(1), one Ti(12), and two equivalent Ti(10) atoms. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(7), one Ti(8), and two equivalent Ti(12) atoms to form OLi2Ti3 square pyramids that share  a cornercorner with one O(16)Li3Ti3 octahedra, corners with four equivalent O(24)Li2Ti3 square pyramids, and edges with four equivalent O(20)Li2Ti3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li7Ti12O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.999
_cell_length_b   4.019
_cell_length_c   26.163
_cell_angle_alpha   89.953
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   420.452
_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  0.750  0.957  1.0
  Li  Li1  1  0.000  0.751  0.872  1.0
  Li  Li2  1  0.500  0.249  0.705  1.0
  Li  Li3  1  0.000  0.751  0.540  1.0
  Li  Li4  1  0.500  0.750  0.288  1.0
  Li  Li5  1  0.500  0.249  0.377  1.0
  Li  Li6  1  0.000  0.249  0.120  1.0
  Ti  Ti7  1  0.500  0.251  0.869  1.0
  Ti  Ti8  1  0.000  0.751  0.713  1.0
  Ti  Ti9  1  0.000  0.250  0.964  1.0
  Ti  Ti10  1  0.500  0.249  0.538  1.0
  Ti  Ti11  1  0.500  0.751  0.792  1.0
  Ti  Ti12  1  0.000  0.749  0.380  1.0
  Ti  Ti13  1  0.000  0.277  0.624  1.0
  Ti  Ti14  1  0.500  0.249  0.207  1.0
  Ti  Ti15  1  0.500  0.749  0.458  1.0
  Ti  Ti16  1  0.000  0.749  0.040  1.0
  Ti  Ti17  1  0.000  0.250  0.286  1.0
  Ti  Ti18  1  0.500  0.749  0.129  1.0
  O  O19  1  0.500  0.750  0.871  1.0
  O  O20  1  0.500  0.250  0.951  1.0
  O  O21  1  0.000  0.249  0.701  1.0
  O  O22  1  0.000  0.750  0.789  1.0
  O  O23  1  0.000  0.250  0.882  1.0
  O  O24  1  0.000  0.750  0.962  1.0
  O  O25  1  0.500  0.749  0.536  1.0
  O  O26  1  0.500  0.248  0.617  1.0
  O  O27  1  0.500  0.750  0.714  1.0
  O  O28  1  0.500  0.251  0.794  1.0
  O  O29  1  0.000  0.250  0.367  1.0
  O  O30  1  0.000  0.749  0.456  1.0
  O  O31  1  0.000  0.247  0.548  1.0
  O  O32  1  0.000  0.740  0.633  1.0
  O  O33  1  0.500  0.749  0.205  1.0
  O  O34  1  0.500  0.250  0.287  1.0
  O  O35  1  0.500  0.750  0.379  1.0
  O  O36  1  0.500  0.249  0.461  1.0
  O  O37  1  0.000  0.249  0.038  1.0
  O  O38  1  0.000  0.749  0.118  1.0
  O  O39  1  0.000  0.249  0.210  1.0
  O  O40  1  0.000  0.750  0.299  1.0
  O  O41  1  0.500  0.749  0.048  1.0
  O  O42  1  0.500  0.249  0.130  1.0
[/CIF]
.