U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaH6F8 by Materials Project
Abstract
Ba(H3F4)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to twelve F1- atoms. There are nine shorter (2.91 Å) and three longer (2.92 Å) Ba–F bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth F1- site, F1-more »
- Publication Date:
- Other Number(s):
- mp-557810
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-F-H; BaH6F8; crystal structure
- OSTI Identifier:
- 1270025
- DOI:
- https://doi.org/10.17188/1270025
Citation Formats
Materials Data on BaH6F8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270025.
Materials Data on BaH6F8 by Materials Project. United States. doi:https://doi.org/10.17188/1270025
2020.
"Materials Data on BaH6F8 by Materials Project". United States. doi:https://doi.org/10.17188/1270025. https://www.osti.gov/servlets/purl/1270025. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270025,
title = {Materials Data on BaH6F8 by Materials Project},
abstractNote = {Ba(H3F4)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ba2+ is bonded in a q6 geometry to twelve F1- atoms. There are nine shorter (2.91 Å) and three longer (2.92 Å) Ba–F bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.35 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.36 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.},
doi = {10.17188/1270025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}