Materials Data on BaHg6 by Materials Project

Abstract

BaHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.63–3.96 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent Ba and three Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–2.99 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.00–3.14 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.11–3.26 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.02 Å. In the fifth Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent Ba and five Hg atoms. The Hg–Hg bond length is 3.05 Å. In the sixth Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent Ba and three Hg atoms.