Materials Data on CaC2(SN)2 by Materials Project
Abstract
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-11009
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CaC2(SN)2; C-Ca-N-S
- OSTI Identifier:
- 1187516
- DOI:
- https://doi.org/10.17188/1187516
Citation Formats
The Materials Project. Materials Data on CaC2(SN)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187516.
The Materials Project. Materials Data on CaC2(SN)2 by Materials Project. United States. doi:https://doi.org/10.17188/1187516
The Materials Project. 2020.
"Materials Data on CaC2(SN)2 by Materials Project". United States. doi:https://doi.org/10.17188/1187516. https://www.osti.gov/servlets/purl/1187516. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1187516,
title = {Materials Data on CaC2(SN)2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1187516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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