Materials Data on Nd17Au36 by Materials Project

Abstract

Nd17Au36 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are seven inequivalent Nd+2.12+ sites. In the first Nd+2.12+ site, Nd+2.12+ is bonded in a 7-coordinate geometry to thirteen Au1- atoms. There are a spread of Nd–Au bond distances ranging from 3.12–3.65 Å. In the second Nd+2.12+ site, Nd+2.12+ is bonded in a 8-coordinate geometry to twelve Au1- atoms. There are a spread of Nd–Au bond distances ranging from 3.10–3.86 Å. In the third Nd+2.12+ site, Nd+2.12+ is bonded in a 11-coordinate geometry to eleven Au1- atoms. There are a spread of Nd–Au bond distances ranging from 2.99–3.31 Å. In the fourth Nd+2.12+ site, Nd+2.12+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Nd–Au bond distances ranging from 3.16–3.45 Å. In the fifth Nd+2.12+ site, Nd+2.12+ is bonded in a distorted cuboctahedral geometry to twelve Au1- atoms. There are a spread of Nd–Au bond distances ranging from 3.16–3.39 Å. In the sixth Nd+2.12+ site, Nd+2.12+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are four shorter (3.09 Å) and eight longer (3.26 Å) Nd–Au bond lengths. In the seventh Nd+2.12+ site, Nd+2.12+ is bonded in a 8-coordinate geometry to eight Au1- atoms. There are a spread of Nd–Au bond distances ranging from 3.10–3.53 Å. There are seven inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 11-coordinate geometry to six Nd+2.12+ and five Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.34 Å. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to five Nd+2.12+ and four Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.82–2.96 Å. In the third Au1- site, Au1- is bonded in a 4-coordinate geometry to six Nd+2.12+ and five Au1- atoms. There are a spread of Au–Au bond distances ranging from 2.81–3.10 Å. In the fourth Au1- site, Au1- is bonded in a 10-coordinate geometry to five Nd+2.12+ and five Au1- atoms. The Au–Au bond length is 3.01 Å. In the fifth Au1- site, Au1- is bonded in a 9-coordinate geometry to six Nd+2.12+ and three Au1- atoms. Both Au–Au bond lengths are 2.97 Å. In the sixth Au1- site, Au1- is bonded in a 10-coordinate geometry to five Nd+2.12+ and five Au1- atoms. In the seventh Au1- site, Au1- is bonded in a 5-coordinate geometry to five Nd+2.12+ and five Au1- atoms. The Au–Au bond length is 2.85 Å.