Li7Ti12NbO30 crystallizes in the trigonal R3 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(10) and three equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to three equivalent O(4) and three equivalent O(9) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(8) atoms. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(9) atoms. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(7) atoms. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(9) atoms. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth Ti site, Ti(4) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form a mixture of face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. In the fifth Ti site, Ti(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(10) atoms. In the seventh Ti site, Ti(7) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the eighth Ti site, Ti(8) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the ninth Ti site, Ti(9) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. In the tenth Ti site, Ti(10) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. In the eleventh Ti site, Ti(11) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. In the twelfth Ti site, Ti(12) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. Nb(1) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra and corners with three equivalent Ti(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(5), one Ti(6), and one Ti(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Ti(10), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(12), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(7), one Ti(9), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(11), and one Ti(8) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(11), one Ti(12), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one Ti(5), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one Ti(4), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(5), one Li(7), one Ti(3), and one Ti(9) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom.
Li7Ti12NbO30 crystallizes in the trigonal R3 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(10) and three equivalent O(2) atoms. All Li(1)-O(10) bond lengths are 2.06 Å. All Li(1)-O(2) bond lengths are 2.33 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to three equivalent O(4) and three equivalent O(9) atoms. All Li(2)-O(4) bond lengths are 1.96 Å. All Li(2)-O(9) bond lengths are 2.60 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(7) atoms. All Li(3)-O(4) bond lengths are 2.39 Å. All Li(3)-O(7) bond lengths are 2.00 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(8) atoms. All Li(4)-O(2) bond lengths are 1.99 Å. All Li(4)-O(8) bond lengths are 2.50 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(9) atoms. All Li(5)-O(3) bond lengths are 2.07 Å. All Li(5)-O(9) bond lengths are 2.33 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(7) atoms. All Li(6)-O(1) bond lengths are 2.08 Å. All Li(6)-O(7) bond lengths are 2.31 Å. In the seventh Li site, Li(7) is bonded in a 6-coordinate geometry to three equivalent O(4) and three equivalent O(9) atoms. All Li(7)-O(4) bond lengths are 2.48 Å. All Li(7)-O(9) bond lengths are 2.00 Å. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti(1)-O(5) bond lengths are 1.92 Å. All Ti(1)-O(8) bond lengths are 2.06 Å. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. All Ti(2)-O(3) bond lengths are 2.13 Å. All Ti(2)-O(6) bond lengths are 1.86 Å. In the third Ti site, Ti(3) is bonded to three equivalent O(3) and three equivalent O(9) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Ti(3)-O(3) bond lengths are 2.12 Å. All Ti(3)-O(9) bond lengths are 1.88 Å. In the fourth Ti site, Ti(4) is bonded to three equivalent O(2) and three equivalent O(8) atoms to form a mixture of face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. All Ti(4)-O(2) bond lengths are 1.91 Å. All Ti(4)-O(8) bond lengths are 2.04 Å. In the fifth Ti site, Ti(5) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with three equivalent Nb(1)O6 octahedra and  a faceface with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti(5)-O(1) bond lengths are 2.15 Å. All Ti(5)-O(7) bond lengths are 1.86 Å. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(10) atoms. All Ti(6)-O(1) bond lengths are 1.88 Å. All Ti(6)-O(10) bond lengths are 2.13 Å. In the seventh Ti site, Ti(7) is bonded to three equivalent O(1) and three equivalent O(10) atoms to form a mixture of distorted face and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti(7)-O(1) bond lengths are 2.11 Å. All Ti(7)-O(10) bond lengths are 1.89 Å. In the eighth Ti site, Ti(8) is bonded to three equivalent O(5) and three equivalent O(8) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. All Ti(8)-O(5) bond lengths are 2.10 Å. All Ti(8)-O(8) bond lengths are 1.89 Å. In the ninth Ti site, Ti(9) is bonded to three equivalent O(4) and three equivalent O(9) atoms to form TiO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. All Ti(9)-O(4) bond lengths are 1.99 Å. All Ti(9)-O(9) bond lengths are 1.95 Å. In the tenth Ti site, Ti(10) is bonded to three equivalent O(10) and three equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti(10)-O(10) bond lengths are 2.13 Å. All Ti(10)-O(2) bond lengths are 1.87 Å. In the eleventh Ti site, Ti(11) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. All Ti(11)-O(5) bond lengths are 1.98 Å. All Ti(11)-O(6) bond lengths are 1.99 Å. In the twelfth Ti site, Ti(12) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(6) atoms. All Ti(12)-O(3) bond lengths are 1.89 Å. All Ti(12)-O(6) bond lengths are 2.10 Å. Nb(1) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form NbO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra and corners with three equivalent Ti(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-41°. All Nb(1)-O(4) bond lengths are 1.97 Å. All Nb(1)-O(7) bond lengths are 2.06 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(6), one Ti(5), one Ti(6), and one Ti(7) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Ti(10), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(5), one Ti(12), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(7), one Ti(9), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(11), and one Ti(8) atom. In the sixth O site, O(6) is bonded in a T-shaped geometry to one Ti(11), one Ti(12), and one Ti(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one Ti(5), and one Nb(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), one Ti(4), and one Ti(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), one Li(5), one Li(7), one Ti(3), and one Ti(9) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(1), one Ti(10), one Ti(6), and one Ti(7) atom.