Materials Data on NdFeSb3 by Materials Project

Abstract

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.