Materials Data on CaC2(SN)2 by Materials Project

Dataset · Fri Jul 17 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187516· OSTI ID:1187516

The Materials Project

Ca(NCS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ca–N bond lengths are 2.54 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Ca–S bond lengths. C4+ 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 1.62 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ 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: 1187516
• Report Number(s): mp-11009
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
CaC2(SN)2
C-Ca-N-S