Materials Data on HgAsC4Se3N by Materials Project

Abstract

HgCAsSe3C3N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules and two HgCAsSe3 clusters. In each HgCAsSe3 cluster, Hg2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Hg–Se bond lengths. C+2.50+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 1.83 Å. As3- is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one Hg2+ and one As3- atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one C+2.50+ and one As3- atom. In the third Se2- site, Se2- is bonded in an L-shaped geometry to one Hg2+ and one As3- atom.