Materials Data on TiCuHg2 by Materials Project

Abstract

CuHg2Ti crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Hg atoms. All Ti–Cu bond lengths are 2.86 Å. There are four shorter (2.86 Å) and six longer (3.30 Å) Ti–Hg bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Hg atoms. All Cu–Hg bond lengths are 2.86 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Ti and four equivalent Hg atoms to form distorted edge-sharing HgTi4Hg4 tetrahedra. All Hg–Hg bond lengths are 2.86 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to six equivalent Ti, four equivalent Cu, and four equivalent Hg atoms.