U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbAlF4 by Materials Project
Abstract
RbAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.85 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-13997
- 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; RbAlF4; Al-F-Rb
- OSTI Identifier:
- 1189867
- DOI:
- https://doi.org/10.17188/1189867
Citation Formats
The Materials Project. Materials Data on RbAlF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189867.
The Materials Project. Materials Data on RbAlF4 by Materials Project. United States. doi:https://doi.org/10.17188/1189867
The Materials Project. 2020.
"Materials Data on RbAlF4 by Materials Project". United States. doi:https://doi.org/10.17188/1189867. https://www.osti.gov/servlets/purl/1189867. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1189867,
title = {Materials Data on RbAlF4 by Materials Project},
author = {The Materials Project},
abstractNote = {RbAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.85 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Al3+ atom.},
doi = {10.17188/1189867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}