Materials Data on Nd3NiSn7 by Materials Project

Abstract

Nd3NiSn7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.31–3.42 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.60 Å. There are a spread of Nd–Sn bond distances ranging from 3.38–3.64 Å. In the third Nd site, Nd is bonded to one Ni and twelve Sn atoms to form a mixture of distorted face and corner-sharing NdNiSn12 cuboctahedra. The Nd–Ni bond length is 3.50 Å. There are a spread of Nd–Sn bond distances ranging from 3.25–3.45 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.54 Å) Ni–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.43 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. Both Sn–Sn bond lengths are 3.42 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms.