U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3H(SF6)2 by Materials Project
Abstract
Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226414
- 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; Cs3H(SF6)2; Cs-F-H-S
- OSTI Identifier:
- 1676682
- DOI:
- https://doi.org/10.17188/1676682
Citation Formats
The Materials Project. Materials Data on Cs3H(SF6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676682.
The Materials Project. Materials Data on Cs3H(SF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676682
The Materials Project. 2020.
"Materials Data on Cs3H(SF6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676682. https://www.osti.gov/servlets/purl/1676682. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1676682,
title = {Materials Data on Cs3H(SF6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one S4+ atom.},
doi = {10.17188/1676682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}