Materials Data on In4Au9 by Materials Project

Abstract

Au9In4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 5-coordinate geometry to four Au1- and five In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.85–3.22 Å. There are a spread of Au–In bond distances ranging from 2.87–3.02 Å. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to seven Au1- and six In+2.25+ atoms. There are one shorter (2.80 Å) and two longer (3.08 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.91–3.26 Å. In the third Au1- site, Au1- is bonded in a 7-coordinate geometry to nine Au1- and four equivalent In+2.25+ atoms. There are a spread of Au–Au bond distances ranging from 2.80–3.12 Å. All Au–In bond lengths are 3.18 Å. In the fourth Au1- site, Au1- is bonded in a 12-coordinate geometry to three equivalent Au1- and six In+2.25+ atoms. All Au–In bond lengths are 2.99 Å. In the fifth Au1- site, Au1- is bonded in a 3-coordinate geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.94 Å. In the sixth Au1- site, Au1- is bonded in a distorted trigonal planar geometry to three equivalent Au1- and three equivalent In+2.25+ atoms. All Au–In bond lengths are 2.87 Å. There are two inequivalent In+2.25+ sites. In the first In+2.25+ site, In+2.25+ is bonded in a 9-coordinate geometry to nine Au1- atoms. In the second In+2.25+ site, In+2.25+ is bonded in a 11-coordinate geometry to eleven Au1- atoms.