Materials Data on CuH9C4S4N by Materials Project
CuCS4C3NH9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four trimethylamine molecules and one CuCS4 sheet oriented in the (1, 1, 0) direction. In the CuCS4 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.34 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.35 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.68–1.76 Å. In the second C site, C is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.69–1.76 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a water-like geometry to one C and one S2- atom. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one S2- atom. The S–S bond length is 2.03 Å. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one C and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom. In the eighth S2- site, S2- is bonded in a water-like geometry to one Cu2+ and one C atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287901
- Report Number(s):
- mp-738675
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba6Cu34S27 by Materials Project
Materials Data on Al2S3 by Materials Project