Materials Data on Hf3(Cu2Si)2 by Materials Project

Abstract

Hf3(Cu2Si)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Hf–Cu bond distances ranging from 2.61–3.02 Å. All Hf–Si bond lengths are 2.75 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Si2 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.71 Å) Cu–Cu bond lengths. Both Cu–Si bond lengths are 2.42 Å. In the second Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.