Materials Data on MgHg5 by Materials Project

Abstract

MgHg5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Hg atoms. There are a spread of Mg–Hg bond distances ranging from 3.18–3.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Hg atoms. Both Hg–Hg bond lengths are 3.32 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.25 Å) and four longer (3.28 Å) Hg–Hg bond lengths. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and four equivalent Hg atoms. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to two equivalent Mg and two equivalent Hg atoms.