Materials Data on HgAsC4Se3N by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1711215· OSTI ID:1711215

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1711215
• Report Number(s): mp-1181224
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-C-Hg-N-Se
HgAsC4Se3N
crystal structure