DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbVH4(OF2)2 by Materials Project

Abstract

RbVH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Rb–O bond lengths are 3.14 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. V3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both V–O bond lengths are 2.10 Å. All V–F bond lengths are 1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to 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 second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one V3+, and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V3+, and one H1+ atom. In the secondmore » F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744347
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; RbVH4(OF2)2; F-H-O-Rb-V
OSTI Identifier:
1288228
DOI:
https://doi.org/10.17188/1288228

Citation Formats

The Materials Project. Materials Data on RbVH4(OF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288228.
The Materials Project. Materials Data on RbVH4(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1288228
The Materials Project. 2020. "Materials Data on RbVH4(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1288228. https://www.osti.gov/servlets/purl/1288228. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1288228,
title = {Materials Data on RbVH4(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbVH4(OF2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Rb–O bond lengths are 3.14 Å. There are a spread of Rb–F bond distances ranging from 2.88–3.23 Å. V3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both V–O bond lengths are 2.10 Å. All V–F bond lengths are 1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to 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 second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. O2- is bonded in a distorted water-like geometry to one Rb1+, one V3+, and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V3+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one V3+, and one H1+ atom.},
doi = {10.17188/1288228},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}