Materials Data on Ga4Cu9 by Materials Project

Abstract

Cu9Ga4 is gamma-brass-like structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four equivalent Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.76 Å. All Cu–Ga bond lengths are 2.75 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.79 Å. There are a spread of Cu–Ga bond distances ranging from 2.53–2.61 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. All Cu–Cu bond lengths are 2.67 Å. There are three shorter (2.57 Å) and three longer (2.62 Å) Cu–Ga bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Ga atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.59 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to nine Cu and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.48 Å. In the sixth Cu site, Cu is bonded in a 4-coordinate geometry to seven Cu and six Ga atoms. The Cu–Cu bond length is 2.51 Å. There are four shorter (2.54 Å) and two longer (2.83 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to eleven Cu atoms.