Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Ta(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. 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 Ta(1) atoms to form OLi4Ta2 octahedra that share corners with six equivalent O(1)Li4Ta2 octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with eight equivalent O(2)Li5Ta octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with six equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with eight equivalent O(1)Li4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.
Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm 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 Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Ta(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-O(2) bond lengths are 2.42 Å. All Li(1)-O(1) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Both Li(2)-O(1) bond lengths are 2.18 Å. All Li(2)-O(2) bond lengths are 2.08 Å. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. Both Ta(1)-O(2) bond lengths are 1.94 Å. All Ta(1)-O(1) bond lengths are 2.06 Å. 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 Ta(1) atoms to form OLi4Ta2 octahedra that share corners with six equivalent O(1)Li4Ta2 octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with eight equivalent O(2)Li5Ta octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with six equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with eight equivalent O(1)Li4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°.