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

Title: Materials Data on CsAlF4 by Materials Project

Abstract

CsAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.81–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.13 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 1–33°. There are a spread of Al–F bond distances ranging from 1.78–1.92 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 29°. There is two shorter (1.77 Å) and four longer (1.86 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 Cs1+ and one Al3+ atom. In the third F1- site,more » F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-14866
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:
1190943
DOI:
https://doi.org/10.17188/1190943

Citation Formats

The Materials Project. Materials Data on CsAlF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190943.
The Materials Project. Materials Data on CsAlF4 by Materials Project. United States. doi:https://doi.org/10.17188/1190943
The Materials Project. 2020. "Materials Data on CsAlF4 by Materials Project". United States. doi:https://doi.org/10.17188/1190943. https://www.osti.gov/servlets/purl/1190943. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1190943,
title = {Materials Data on CsAlF4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.81–3.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.13 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 1–33°. There are a spread of Al–F bond distances ranging from 1.78–1.92 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 29°. There is two shorter (1.77 Å) and four longer (1.86 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 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. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two Al3+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one Al3+ atom.},
doi = {10.17188/1190943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}