Materials Data on NdNiSb3 by Materials Project

Abstract

NdNiSb3 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 Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.24–3.45 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–Sb bond distances ranging from 2.61–2.64 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ni–Sb bond distances ranging from 2.57–2.68 Å. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two Ni2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+ and four Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.14 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four Sb+1.67- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Ni2+, and one Sb+1.67- atom.