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

Title: Materials Data on Cs3ScF6 by Materials Project

Abstract

Cs3ScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent ScF6 octahedra. All Cs–F bond lengths are 3.48 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.85 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Sc3+ atom.

Publication Date:
Other Number(s):
mp-1112965
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; Cs3ScF6; Cs-F-Sc
OSTI Identifier:
1687309
DOI:
https://doi.org/10.17188/1687309

Citation Formats

The Materials Project. Materials Data on Cs3ScF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687309.
The Materials Project. Materials Data on Cs3ScF6 by Materials Project. United States. doi:https://doi.org/10.17188/1687309
The Materials Project. 2020. "Materials Data on Cs3ScF6 by Materials Project". United States. doi:https://doi.org/10.17188/1687309. https://www.osti.gov/servlets/purl/1687309. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1687309,
title = {Materials Data on Cs3ScF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3ScF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent ScF6 octahedra. All Cs–F bond lengths are 3.48 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.85 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Sc3+ atom.},
doi = {10.17188/1687309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}