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Title: Materials Data on CsAlF4 by Materials Project

Abstract

CsAlF4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.17–3.27 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are three 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 single-bond geometry to four equivalent Cs1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-554899
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; CsAlF4; Al-Cs-F
OSTI Identifier:
1268243
DOI:
10.17188/1268243

Citation Formats

The Materials Project. Materials Data on CsAlF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268243.
The Materials Project. Materials Data on CsAlF4 by Materials Project. United States. doi:10.17188/1268243.
The Materials Project. 2020. "Materials Data on CsAlF4 by Materials Project". United States. doi:10.17188/1268243. https://www.osti.gov/servlets/purl/1268243. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268243,
title = {Materials Data on CsAlF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAlF4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.17–3.27 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Al–F bond distances ranging from 1.78–1.89 Å. There are three 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 single-bond geometry to four equivalent Cs1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1268243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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