Li2OsO6 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Os(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted OsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Os(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one Os(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), two equivalent Li(2), and one Os(1) atom.
Li2OsO6 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(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Os(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-22°. Both Li(1)-O(1) bond lengths are 2.17 Å. Both Li(1)-O(2) bond lengths are 2.32 Å. Both Li(1)-O(3) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Both Li(2)-O(1) bond lengths are 2.28 Å. There are two shorter (2.03 Å) and two longer (2.08 Å) Li(2)-O(3) bond lengths. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted OsO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. Both Os(1)-O(1) bond lengths are 1.82 Å. Both Os(1)-O(2) bond lengths are 1.75 Å. Both Os(1)-O(3) bond lengths are 2.07 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Os(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one Os(1) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Li(1), two equivalent Li(2), and one Os(1) atom.