Materials Data on CuH12C5S4N by Materials Project
CuCS4N(CH3)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight tetramethylammonium molecules and two CuCS4 sheets oriented in the (0, 0, 1) direction. In each CuCS4 sheet, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.40 Å. C+0.40- is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of C–S bond distances ranging from 1.70–1.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Cu1+ and one C+0.40- atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to one Cu1+ and one C+0.40- atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one C+0.40- and one S2- 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:
- 1184645
- Report Number(s):
- mp-600172
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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