Materials Data on Cu7Hg6 by Materials Project

Abstract

Cu7Hg6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and three Hg atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.58 Å. There are one shorter (2.51 Å) and two longer (2.89 Å) Cu–Hg bond lengths. In the second Cu site, Cu is bonded in a cuboctahedral geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.54 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to six Cu and three Hg atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Cu–Cu bond lengths. There are two shorter (2.77 Å) and one longer (2.79 Å) Cu–Hg bond lengths. In the fourth Cu site, Cu is bonded in a 6-coordinate geometry to six Cu atoms. Both Cu–Cu bond lengths are 2.61 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five Hg atoms. There are one shorter (2.50 Å) and two longer (2.73 Å) Cu–Cu bond lengths. There are a spread of Cu–Hg bond distances ranging from 2.79–2.92 Å. In the sixth Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Cu and six Hg atoms. There are three shorter (2.76 Å) and three longer (2.96 Å) Cu–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 5-coordinate geometry to three Cu and two Hg atoms. There are one shorter (2.90 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two Cu and four Hg atoms. Both Hg–Hg bond lengths are 3.14 Å. In the third Hg site, Hg is bonded in a 1-coordinate geometry to five Cu and four Hg atoms.