Materials Data on Rb5H5(OF3)2 by Materials Project
Abstract
Rb5H5(OF3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+, two equivalent O2-, and six F1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.09 Å. There are one shorter (3.00 Å) and one longer (3.12 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+, one O2-, and five F1- atoms. The Rb–H bond length is 2.91 Å. The Rb–O bond length is 2.94 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555178
- 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; Rb5H5(OF3)2; F-H-O-Rb
- OSTI Identifier:
- 1268674
- DOI:
- https://doi.org/10.17188/1268674
Citation Formats
The Materials Project. Materials Data on Rb5H5(OF3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268674.
The Materials Project. Materials Data on Rb5H5(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1268674
The Materials Project. 2020.
"Materials Data on Rb5H5(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1268674. https://www.osti.gov/servlets/purl/1268674. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268674,
title = {Materials Data on Rb5H5(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb5H5(OF3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+, two equivalent O2-, and six F1- atoms. There are a spread of Rb–H bond distances ranging from 2.86–3.09 Å. There are one shorter (3.00 Å) and one longer (3.12 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.86–3.33 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+, one O2-, and five F1- atoms. The Rb–H bond length is 2.91 Å. The Rb–O bond length is 2.94 Å. There are a spread of Rb–F bond distances ranging from 2.78–3.15 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two Rb1+, one O2-, and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a water-like geometry to three Rb1+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Rb1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.},
doi = {10.17188/1268674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}