Li3Nb4O12 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. In the third Nb site, Nb(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. In the fourth Nb site, Nb(4) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Nb(4) atom.
Li3Nb4O12 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(3) atoms. All Li(1)-O(1) bond lengths are 2.42 Å. All Li(1)-O(3) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(4) atoms. All Li(2)-O(1) bond lengths are 2.08 Å. All Li(2)-O(4) bond lengths are 2.41 Å. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to three equivalent O(2) and three equivalent O(4) atoms. All Li(3)-O(2) bond lengths are 2.01 Å. All Li(3)-O(4) bond lengths are 2.56 Å. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-40°. All Nb(1)-O(2) bond lengths are 1.91 Å. All Nb(1)-O(4) bond lengths are 2.12 Å. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-38°. All Nb(2)-O(1) bond lengths are 1.94 Å. All Nb(2)-O(3) bond lengths are 2.10 Å. In the third Nb site, Nb(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. All Nb(3)-O(2) bond lengths are 2.12 Å. All Nb(3)-O(3) bond lengths are 1.93 Å. In the fourth Nb site, Nb(4) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 24-38°. All Nb(4)-O(1) bond lengths are 2.10 Å. All Nb(4)-O(4) bond lengths are 1.92 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Nb(2), and one Nb(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Nb(2), and one Nb(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Nb(1), and one Nb(4) atom.