Materials Data on InCu2 by Materials Project

Abstract

Cu2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to eight Cu and six equivalent In atoms. There are two shorter (2.68 Å) and six longer (2.90 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.90 Å. In the second Cu site, Cu is bonded to six equivalent Cu and five equivalent In atoms to form a mixture of distorted face and corner-sharing CuIn5Cu6 trigonal bipyramids. There are three shorter (2.57 Å) and two longer (2.68 Å) Cu–In bond lengths. In is bonded in a 5-coordinate geometry to eleven Cu atoms.