LiSm2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Sm(1), and one Os(1) atom to form distorted corner-sharing OLiSm2Os trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom.
LiSm2OsO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. 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 six equivalent Os(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Both Li(1)-O(1) bond lengths are 2.18 Å. Both Li(1)-O(2) bond lengths are 2.09 Å. Both Li(1)-O(3) bond lengths are 2.18 Å. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There is one shorter (2.32 Å) and one longer (2.36 Å) Sm(1)-O(2) bond length. There are a spread of Sm(1)-O(1) bond distances ranging from 2.38-2.75 Å. There are a spread of Sm(1)-O(3) bond distances ranging from 2.36-2.67 Å. Os(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form OsO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-36°. Both Os(1)-O(1) bond lengths are 2.00 Å. Both Os(1)-O(2) bond lengths are 1.99 Å. Both Os(1)-O(3) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Sm(1), and one Os(1) atom to form distorted corner-sharing OLiSm2Os trigonal pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Sm(1), and one Os(1) atom.