Materials Data on CuHgC4(SN)4 by Materials Project

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

DOI:https://doi.org/10.17188/1279998· OSTI ID:1279998

CuHgC4(NS)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four N3- and two equivalent S2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–N bond length. Both Cu–S bond lengths are 3.05 Å. Hg2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.57–3.29 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cu2+, one Hg2+, and one C4+ 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: 1279998
• Report Number(s): mp-640925
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cu-Hg-N-S
CuHgC4(SN)4
crystal structure