Li3NbO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Nb(1) atom to form OLi5Nb octahedra that share corners with two equivalent O(2)Li3Nb3 octahedra, corners with four equivalent O(1)Li5Nb octahedra, edges with three equivalent O(2)Li3Nb3 octahedra, and edges with nine equivalent O(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form OLi3Nb3 octahedra that share corners with six equivalent O(1)Li5Nb octahedra, edges with three equivalent O(2)Li3Nb3 octahedra, and edges with nine equivalent O(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 1-15°.
Li3NbO4 is Caswellsilverite-like structured and crystallizes in the cubic I-43m space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(1)-O(2) bond length is 2.34 Å. There are a spread of Li(1)-O(1) bond distances ranging from 2.04-2.16 Å. Nb(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NbO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with three equivalent Nb(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. All Nb(1)-O(1) bond lengths are 1.90 Å. All Nb(1)-O(2) bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Nb(1) atom to form OLi5Nb octahedra that share corners with two equivalent O(2)Li3Nb3 octahedra, corners with four equivalent O(1)Li5Nb octahedra, edges with three equivalent O(2)Li3Nb3 octahedra, and edges with nine equivalent O(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 1-15°. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Nb(1) atoms to form OLi3Nb3 octahedra that share corners with six equivalent O(1)Li5Nb octahedra, edges with three equivalent O(2)Li3Nb3 octahedra, and edges with nine equivalent O(1)Li5Nb octahedra. The corner-sharing octahedral tilt angles range from 1-15°.