LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(8), and one O(9) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the third Ti site, Ti(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. Nb(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(5), one O(8), and one O(9) atom. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(10), one O(11), one O(2), and one O(3) atom. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(12), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Nb(1), and one Cu(2) atom to form distorted OLiTiNbCu tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra, corners with two equivalent O(6)LiTiNbCu trigonal pyramids,  an edgeedge with one O(8)LiTi2Cu tetrahedra, and  an edgeedge with one O(12)LiTi2Cu trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ti(3), one Nb(1), and one Cu(3) atom to form OLiTiNbCu trigonal pyramids that share corners with two equivalent O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(8)LiTi2Cu tetrahedra,  an edgeedge with one O(9)LiTiNbCu tetrahedra, and  an edgeedge with one O(12)LiTi2Cu trigonal pyramid. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Ti(3), one Nb(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Ti(3), and one Cu(1) atom to form distorted OLiTi2Cu tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra,  an edgeedge with one O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(12)LiTi2Cu trigonal pyramid, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(1), and one Cu(1) atom to form distorted OLiTiNbCu tetrahedra that share corners with two equivalent O(8)LiTi2Cu tetrahedra, corners with two equivalent O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(12)LiTi2Cu trigonal pyramid, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(1), one Ti(2), and one Cu(3) atom to form OLiTi2Cu trigonal pyramids that share  an edgeedge with one O(8)LiTi2Cu tetrahedra,  an edgeedge with one O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(9)LiTiNbCu tetrahedra, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid.
LiTi3Nb(CuO4)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(6), one O(8), and one O(9) atom. The Li(1)-O(10) bond length is 2.47 Å. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.40 Å. The Li(1)-O(6) bond length is 2.30 Å. The Li(1)-O(8) bond length is 2.38 Å. The Li(1)-O(9) bond length is 2.43 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-44°. The Ti(1)-O(1) bond length is 1.95 Å. The Ti(1)-O(11) bond length is 1.93 Å. The Ti(1)-O(12) bond length is 2.03 Å. The Ti(1)-O(2) bond length is 2.05 Å. The Ti(1)-O(4) bond length is 1.90 Å. The Ti(1)-O(8) bond length is 2.11 Å. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. The Ti(2)-O(1) bond length is 1.97 Å. The Ti(2)-O(10) bond length is 2.11 Å. The Ti(2)-O(12) bond length is 2.02 Å. The Ti(2)-O(3) bond length is 1.88 Å. The Ti(2)-O(5) bond length is 1.95 Å. The Ti(2)-O(9) bond length is 2.03 Å. In the third Ti site, Ti(3) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. The Ti(3)-O(10) bond length is 1.90 Å. The Ti(3)-O(3) bond length is 2.11 Å. The Ti(3)-O(4) bond length is 2.05 Å. The Ti(3)-O(6) bond length is 1.99 Å. The Ti(3)-O(7) bond length is 1.99 Å. The Ti(3)-O(8) bond length is 1.93 Å. Nb(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-45°. The Nb(1)-O(11) bond length is 2.06 Å. The Nb(1)-O(2) bond length is 1.98 Å. The Nb(1)-O(5) bond length is 2.02 Å. The Nb(1)-O(6) bond length is 2.03 Å. The Nb(1)-O(7) bond length is 1.99 Å. The Nb(1)-O(9) bond length is 2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to one O(4), one O(5), one O(8), and one O(9) atom. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 1.97 Å. The Cu(1)-O(8) bond length is 1.98 Å. The Cu(1)-O(9) bond length is 1.98 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to one O(10), one O(11), one O(2), and one O(3) atom. The Cu(2)-O(10) bond length is 1.97 Å. The Cu(2)-O(11) bond length is 1.96 Å. The Cu(2)-O(2) bond length is 1.98 Å. The Cu(2)-O(3) bond length is 1.97 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to one O(1), one O(12), one O(6), and one O(7) atom. The Cu(3)-O(1) bond length is 1.97 Å. The Cu(3)-O(12) bond length is 1.96 Å. The Cu(3)-O(6) bond length is 1.99 Å. The Cu(3)-O(7) bond length is 1.97 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Cu(3) atom. In the second O site, O(2) is bonded to one Li(1), one Ti(1), one Nb(1), and one Cu(2) atom to form distorted OLiTiNbCu tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra, corners with two equivalent O(6)LiTiNbCu trigonal pyramids,  an edgeedge with one O(8)LiTi2Cu tetrahedra, and  an edgeedge with one O(12)LiTi2Cu trigonal pyramid. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Cu(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(2), one Nb(1), and one Cu(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Ti(3), one Nb(1), and one Cu(3) atom to form OLiTiNbCu trigonal pyramids that share corners with two equivalent O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(8)LiTi2Cu tetrahedra,  an edgeedge with one O(9)LiTiNbCu tetrahedra, and  an edgeedge with one O(12)LiTi2Cu trigonal pyramid. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Ti(3), one Nb(1), and one Cu(3) atom. In the eighth O site, O(8) is bonded to one Li(1), one Ti(1), one Ti(3), and one Cu(1) atom to form distorted OLiTi2Cu tetrahedra that share corners with two equivalent O(9)LiTiNbCu tetrahedra,  an edgeedge with one O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(12)LiTi2Cu trigonal pyramid, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid. In the ninth O site, O(9) is bonded to one Li(1), one Ti(2), one Nb(1), and one Cu(1) atom to form distorted OLiTiNbCu tetrahedra that share corners with two equivalent O(8)LiTi2Cu tetrahedra, corners with two equivalent O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(12)LiTi2Cu trigonal pyramid, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Ti(2), one Ti(3), and one Cu(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Nb(1), and one Cu(2) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ti(1), one Ti(2), and one Cu(3) atom to form OLiTi2Cu trigonal pyramids that share  an edgeedge with one O(8)LiTi2Cu tetrahedra,  an edgeedge with one O(2)LiTiNbCu tetrahedra,  an edgeedge with one O(9)LiTiNbCu tetrahedra, and  an edgeedge with one O(6)LiTiNbCu trigonal pyramid.