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

Title: Materials Data on Na5Al3F14 by Materials Project

Abstract

Na5Al3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.89 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 octahedral tilt angles are 28°. There is two shorter (1.81 Å) and four longer (1.82 Å) Al–F bond length. 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 28°. There is four shorter (1.82 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and twomore » Al3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4752
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na5Al3F14; Al-F-Na
OSTI Identifier:
1208377
DOI:
10.17188/1208377

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Al3F14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208377.
Persson, Kristin, & Project, Materials. Materials Data on Na5Al3F14 by Materials Project. United States. doi:10.17188/1208377.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Al3F14 by Materials Project". United States. doi:10.17188/1208377. https://www.osti.gov/servlets/purl/1208377. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1208377,
title = {Materials Data on Na5Al3F14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na5Al3F14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.62 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.89 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 octahedral tilt angles are 28°. There is two shorter (1.81 Å) and four longer (1.82 Å) Al–F bond length. 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 28°. There is four shorter (1.82 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Na1+ and two Al3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.},
doi = {10.17188/1208377},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: