Materials Data on Nd3Co6Sn5 by Materials Project

Abstract

Nd3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sn atoms. All Nd–Co bond lengths are 3.01 Å. All Nd–Sn bond lengths are 3.48 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (3.03 Å) and four longer (3.25 Å) Nd–Co bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.17–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Nd, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.57 Å. There are two shorter (2.59 Å) and two longer (2.94 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Nd, three Co, and four Sn atoms. The Co–Co bond length is 2.67 Å. There are three shorter (2.59 Å) and one longer (2.80 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Nd, four Co, and one Sn atom. The Sn–Sn bond length is 3.18 Å. In the second Sn site, Sn is bonded to four equivalent Nd and eight Co atoms to form face-sharing SnNd4Co8 cuboctahedra.