U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaC2S2(OF)6 by Materials Project
Abstract
Ba(SO3)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules and two Ba(SO3)2 sheets oriented in the (1, 0, 0) direction. In each Ba(SO3)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-638469
- 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; BaC2S2(OF)6; Ba-C-F-O-S
- OSTI Identifier:
- 1279785
- DOI:
- https://doi.org/10.17188/1279785
Citation Formats
The Materials Project. Materials Data on BaC2S2(OF)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1279785.
The Materials Project. Materials Data on BaC2S2(OF)6 by Materials Project. United States. doi:https://doi.org/10.17188/1279785
The Materials Project. 2020.
"Materials Data on BaC2S2(OF)6 by Materials Project". United States. doi:https://doi.org/10.17188/1279785. https://www.osti.gov/servlets/purl/1279785. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1279785,
title = {Materials Data on BaC2S2(OF)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(SO3)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules and two Ba(SO3)2 sheets oriented in the (1, 0, 0) direction. In each Ba(SO3)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom.},
doi = {10.17188/1279785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}