Materials Data on Mg5Hg by Materials Project

Abstract

Mg5Hg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.26 Å. In the second Mg site, Mg is bonded to two equivalent Mg and four equivalent Hg atoms to form distorted MgMg2Hg4 cuboctahedra that share corners with eight MgMg12 cuboctahedra, edges with six MgMg2Hg4 cuboctahedra, and faces with four MgMg2Hg4 cuboctahedra. All Mg–Hg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to four equivalent Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with six MgMg2Hg4 cuboctahedra, and faces with four MgMg2Hg4 cuboctahedra. Both Mg–Hg bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.08 Å. Hg is bonded in a 12-coordinate geometry to ten Mg atoms.