Materials Data on Sm32O21 by Materials Project

Abstract

Sm32O21 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Sm sites. In the first Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Sm–O bond lengths are 2.31 Å. In the third Sm site, Sm is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All Sm–O bond lengths are 2.37 Å. In the fourth Sm site, Sm is bonded in a bent 120 degrees geometry to one Sm and two equivalent O atoms. The Sm–Sm bond length is 3.75 Å. Both Sm–O bond lengths are 2.32 Å. In the fifth Sm site, Sm is bonded in a trigonal non-coplanar geometry to one Sm and three O atoms. The Sm–Sm bond length is 3.95 Å. There are a spread of Sm–O bond distances ranging from 2.31–2.35 Å. In the sixth Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent OSm4 tetrahedra and edges with twelve OSm4 tetrahedra. All Sm–Sm bond lengths are 3.87 Å. In the seventh Sm site, Sm is bonded in a tetrahedral geometry to four O atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the eighth Sm site, Sm is bonded in a water-like geometry to two O atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) Sm–O bond lengths. In the ninth Sm site, Sm is bonded in a water-like geometry to one Sm and two equivalent O atoms. Both Sm–O bond lengths are 2.32 Å. In the tenth Sm site, Sm is bonded in a trigonal non-coplanar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.33 Å) Sm–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the second O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share a cornercorner with one SmSm12 cuboctahedra and corners with seven OSm4 tetrahedra. In the third O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with seven OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fourth O site, O is bonded to four Sm atoms to form OSm4 tetrahedra that share corners with eight OSm4 tetrahedra and an edgeedge with one SmSm12 cuboctahedra. In the fifth O site, O is bonded to four Sm atoms to form corner-sharing OSm4 tetrahedra.