Li2NbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.
Li2NbO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Li(1)-O(2) bond lengths are 2.20 Å. There are two shorter (2.04 Å) and two longer (2.18 Å) Li(1)-O(1) bond lengths. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Both Li(2)-O(2) bond lengths are 2.11 Å. There are two shorter (2.07 Å) and two longer (2.25 Å) Li(2)-O(1) bond lengths. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Nb(1)-O(2) bond lengths are 2.09 Å. There are two shorter (2.07 Å) and two longer (2.14 Å) Nb(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Nb(1) atoms to form a mixture of edge and corner-sharing OLi4Nb2 octahedra. The corner-sharing octahedral tilt angles range from 2-6°.