Materials Data on ZrCuHg2 by Materials Project

Abstract

ZrCuHg2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Zr–Cu bond lengths are 2.93 Å. There are four shorter (2.93 Å) and six longer (3.38 Å) Zr–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.93 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Zr and four equivalent Hg atoms to form distorted edge-sharing HgZr4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.93 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Zr, four equivalent Cu, and four equivalent Hg atoms.