Li3UO4 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 six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. 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 two equivalent U(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent U(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent U(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)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 one Li(2), four equivalent Li(1), and one U(1) atom to form OLi5U octahedra that share corners with six equivalent O(1)Li5U octahedra, edges with four equivalent O(1)Li5U octahedra, and edges with eight equivalent O(2)Li4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent U(1) atoms to form OLi4U2 octahedra that share corners with six equivalent O(2)Li4U2 octahedra, edges with four equivalent O(2)Li4U2 octahedra, and edges with eight equivalent O(1)Li5U octahedra. The corner-sharing octahedra are not tilted.
Li3UO4 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 six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Both Li(1)-O(2) bond lengths are 2.09 Å. All Li(1)-O(1) bond lengths are 2.23 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 two equivalent U(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent U(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Li(2)-O(1) bond lengths are 2.17 Å. All Li(2)-O(2) bond lengths are 2.23 Å. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent U(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both U(1)-O(1) bond lengths are 2.01 Å. All U(1)-O(2) bond lengths are 2.23 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one U(1) atom to form OLi5U octahedra that share corners with six equivalent O(1)Li5U octahedra, edges with four equivalent O(1)Li5U octahedra, and edges with eight equivalent O(2)Li4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent U(1) atoms to form OLi4U2 octahedra that share corners with six equivalent O(2)Li4U2 octahedra, edges with four equivalent O(2)Li4U2 octahedra, and edges with eight equivalent O(1)Li5U octahedra. The corner-sharing octahedra are not tilted.