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

Title: Materials Data on Cs2NaCaF6 by Materials Project

Abstract

Cs2NaCaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CaF6 octahedra. All Cs–F bond lengths are 3.27 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.35 Å. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Ca atom.

Publication Date:
Other Number(s):
mp-989572
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; Cs2NaCaF6; Ca-Cs-F-Na
OSTI Identifier:
1316870
DOI:
https://doi.org/10.17188/1316870

Citation Formats

The Materials Project. Materials Data on Cs2NaCaF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316870.
The Materials Project. Materials Data on Cs2NaCaF6 by Materials Project. United States. doi:https://doi.org/10.17188/1316870
The Materials Project. 2020. "Materials Data on Cs2NaCaF6 by Materials Project". United States. doi:https://doi.org/10.17188/1316870. https://www.osti.gov/servlets/purl/1316870. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316870,
title = {Materials Data on Cs2NaCaF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaCaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CaF6 octahedra. All Cs–F bond lengths are 3.27 Å. Na is bonded to six equivalent F atoms to form NaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.35 Å. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Ca atom.},
doi = {10.17188/1316870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}