Materials Data on Cs2Hg27 by Materials Project

Abstract

(Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.