Materials Data on Zr3(Cu2Si)2 by Materials Project

Abstract

Zr3Cu4Si2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to seven Cu and four equivalent Si atoms. There are a spread of Zr–Cu bond distances ranging from 2.63–3.04 Å. All Zr–Si bond lengths are 2.77 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Zr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the second Cu site, Cu is bonded to six equivalent Zr, four Cu, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing CuZr6Cu4Si2 cuboctahedra. Both Cu–Cu bond lengths are 2.73 Å. Both Cu–Si bond lengths are 2.45 Å. Si is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Cu atoms.