Materials Data on Sm9(SbO)5 by Materials Project

Abstract

Sm9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Sm+2.78+ sites. In the first Sm+2.78+ site, Sm+2.78+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and four O2- atoms. There are one shorter (3.38 Å) and one longer (3.46 Å) Sm–Sb bond lengths. There are a spread of Sm–O bond distances ranging from 2.25–2.51 Å. In the second Sm+2.78+ site, Sm+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Sm–Sb bond distances ranging from 3.18–3.25 Å. The Sm–O bond length is 2.33 Å. In the third Sm+2.78+ site, Sm+2.78+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are one shorter (3.22 Å) and four longer (3.23 Å) Sm–Sb bond lengths. The Sm–O bond length is 2.41 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Sm+2.78+ atoms. In the second Sb3- site, Sb3- is bonded to five Sm+2.78+ atoms to form SbSm5 square pyramids that share corners with four equivalent OSm4 tetrahedra and a cornercorner with one OSm5 trigonal bipyramid. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sm+2.78+ atoms to form distorted OSm5 trigonal bipyramids that share a cornercorner with one SbSm5 square pyramid, corners with four equivalent OSm4 tetrahedra, and edges with four equivalent OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm+2.78+ atoms to form OSm4 tetrahedra that share a cornercorner with one SbSm5 square pyramid, corners with four equivalent OSm4 tetrahedra, a cornercorner with one OSm5 trigonal bipyramid, an edgeedge with one OSm4 tetrahedra, and an edgeedge with one OSm5 trigonal bipyramid.