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Title: Materials Data on Cs2NaYbCl6 by Materials Project

Abstract

Cs2NaYbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.78 Å. Yb3+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Yb3+ atom.

Publication Date:
Other Number(s):
mp-567172
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; Cs2NaYbCl6; Cl-Cs-Na-Yb
OSTI Identifier:
1273738
DOI:
https://doi.org/10.17188/1273738

Citation Formats

The Materials Project. Materials Data on Cs2NaYbCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273738.
The Materials Project. Materials Data on Cs2NaYbCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1273738
The Materials Project. 2020. "Materials Data on Cs2NaYbCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1273738. https://www.osti.gov/servlets/purl/1273738. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1273738,
title = {Materials Data on Cs2NaYbCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaYbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent YbCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.78 Å. Yb3+ is bonded to six equivalent Cl1- atoms to form YbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–Cl bond lengths are 2.69 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Yb3+ atom.},
doi = {10.17188/1273738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}