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Title: Materials Data on NaAlF4 by Materials Project

Abstract

NaAlF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-1102077
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; NaAlF4; Al-F-Na
OSTI Identifier:
1686491
DOI:
https://doi.org/10.17188/1686491

Citation Formats

The Materials Project. Materials Data on NaAlF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686491.
The Materials Project. Materials Data on NaAlF4 by Materials Project. United States. doi:https://doi.org/10.17188/1686491
The Materials Project. 2020. "Materials Data on NaAlF4 by Materials Project". United States. doi:https://doi.org/10.17188/1686491. https://www.osti.gov/servlets/purl/1686491. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1686491,
title = {Materials Data on NaAlF4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaAlF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Na–F bond lengths. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Al–F bond distances ranging from 1.80–1.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1686491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}