Materials Data on KHg6 by Materials Project

Abstract

KHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.71–4.10 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent K and three Hg atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.30 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.28 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent K and three Hg atoms.