Materials Data on SmFeSb3 by Materials Project

Abstract

SmFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.21–3.43 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.33 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.69 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Sm3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Sm3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.08 Å.