Materials Data on Cu2H10C6S3N4 by Materials Project

Dataset · Mon Jun 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268352· OSTI ID:1268352

Cu2C3(NS)3C3H7NH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trimethylazanium molecules and one Cu2C3(NS)3 framework. In the Cu2C3(NS)3 framework, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one N3- and three S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.90 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu1+ site, Cu1+ is bonded to two N3- and two equivalent S2- atoms to form distorted edge-sharing CuS2N2 tetrahedra. There is one shorter (1.90 Å) and one longer (1.92 Å) Cu–N bond length. There are one shorter (2.41 Å) and one longer (2.51 Å) Cu–S bond lengths. There are three inequivalent C1+ sites. In the first C1+ site, C1+ 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 C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the third C1+ site, C1+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cu1+ and one C1+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C1+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one C1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C1+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one C1+ 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: 1268352
• Report Number(s): mp-555729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cu-H-N-S
Cu2H10C6S3N4
crystal structure