Materials Data on CSNOF5 by Materials Project
Abstract
CNSOF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four pentafluorosulfanyl isocyanate molecules. C4+ is bonded in a linear geometry to one N5+ and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.63 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.
- Publication Date:
- Other Number(s):
- mp-672266
- 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; CSNOF5; C-F-N-O-S
- OSTI Identifier:
- 1281814
- DOI:
- 10.17188/1281814
Citation Formats
The Materials Project. Materials Data on CSNOF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281814.
The Materials Project. Materials Data on CSNOF5 by Materials Project. United States. doi:10.17188/1281814.
The Materials Project. 2020.
"Materials Data on CSNOF5 by Materials Project". United States. doi:10.17188/1281814. https://www.osti.gov/servlets/purl/1281814. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281814,
title = {Materials Data on CSNOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {CNSOF5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four pentafluorosulfanyl isocyanate molecules. C4+ is bonded in a linear geometry to one N5+ and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.63 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1281814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}