Materials Data on NdFeSb3 by Materials Project

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 3.26–3.44 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 3.24–3.35 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, 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 42–44°. There are a spread of Fe–Sb bond distances ranging from 2.60–2.72 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Fe–Sb bond distances ranging from 2.58–2.72 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb2- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb2- atoms. All Sb–Sb bond lengths are 3.12 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four Fe3+ atoms. In the fifth 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 3.09 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom.