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Title: 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.

Publication Date:
Other Number(s):
mp-11009
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}