Materials Data on Nd4Zn3Au5 by Materials Project

Abstract

Nd4Au5Zn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.11–3.32 Å. There are a spread of Nd–Zn bond distances ranging from 3.23–3.32 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to seven Au and five Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.10–3.44 Å. There are a spread of Nd–Zn bond distances ranging from 3.20–3.39 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.23–3.48 Å. There are a spread of Nd–Zn bond distances ranging from 3.22–3.25 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to eight Au and four Zn atoms. There are a spread of Nd–Au bond distances ranging from 3.15–3.53 Å. There are a spread of Nd–Zn bond distances ranging from 3.27–3.35 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 3.15 Å. There are two shorter (2.71 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to six Nd, one Au, and three Zn atoms. The Au–Au bond length is 2.80 Å. There are two shorter (2.62 Å) and one longer (2.95 Å) Au–Zn bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six Nd, two equivalent Au, and two Zn atoms. Both Au–Au bond lengths are 2.81 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Au–Zn bond lengths. In the fourth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Zn atoms. There are a spread of Au–Zn bond distances ranging from 2.70–2.97 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Nd and four Au atoms. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the second Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms. In the third Zn site, Zn is bonded in a 4-coordinate geometry to six Nd and four Au atoms.