Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three 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 Ru(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. 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 Li(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ru(1) atoms to form OLi4Ru2 octahedra that share corners with two equivalent O(1)Li4Ru2 octahedra, corners with four equivalent O(2)Li5Ru octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ru(1) atom to form OLi5Ru octahedra that share corners with two equivalent O(2)Li5Ru octahedra, corners with four equivalent O(1)Li4Ru2 octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°.
Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. There are three 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 Ru(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(1)-O(2) bond lengths are 2.02 Å. There are two shorter (2.09 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(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Li(2)-O(1) bond lengths are 2.22 Å. There are two shorter (2.05 Å) and two longer (2.09 Å) Li(2)-O(2) bond lengths. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. Both Li(3)-O(1) bond lengths are 2.09 Å. There are two shorter (2.04 Å) and two longer (2.11 Å) Li(3)-O(2) bond lengths. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ru(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. Both Ru(1)-O(2) bond lengths are 1.88 Å. There are two shorter (1.98 Å) and two longer (2.06 Å) Ru(1)-O(1) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ru(1) atoms to form OLi4Ru2 octahedra that share corners with two equivalent O(1)Li4Ru2 octahedra, corners with four equivalent O(2)Li5Ru octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ru(1) atom to form OLi5Ru octahedra that share corners with two equivalent O(2)Li5Ru octahedra, corners with four equivalent O(1)Li4Ru2 octahedra, edges with six equivalent O(1)Li4Ru2 octahedra, and edges with six equivalent O(2)Li5Ru octahedra. The corner-sharing octahedral tilt angles range from 4-10°.