Materials Data on CuCSN by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270619· OSTI ID:1270619

The Materials Project

CuSCN crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. All Cu–S bond lengths are 2.34 Å. 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 1.66 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.

• 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: 1270619
• Report Number(s): mp-559044
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CuCSN
C-Cu-N-S