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Title: Materials Data on Cs2NaCaCl6 by Materials Project

Abstract

Cs2NaCaCl6 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 Cl 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 CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na is bonded to six equivalent Cl atoms to form NaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. Ca is bonded to six equivalent Cl atoms to form CaCl6 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 Ca–Cl bond lengths are 2.72 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Ca atom.

Authors:
Publication Date:
Other Number(s):
mp-989644
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2NaCaCl6; Ca-Cl-Cs-Na
OSTI Identifier:
1316937
DOI:
https://doi.org/10.17188/1316937

Citation Formats

The Materials Project. Materials Data on Cs2NaCaCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316937.
The Materials Project. Materials Data on Cs2NaCaCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1316937
The Materials Project. 2020. "Materials Data on Cs2NaCaCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1316937. https://www.osti.gov/servlets/purl/1316937. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1316937,
title = {Materials Data on Cs2NaCaCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NaCaCl6 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 Cl 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 CaCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Na is bonded to six equivalent Cl atoms to form NaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. Ca is bonded to six equivalent Cl atoms to form CaCl6 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 Ca–Cl bond lengths are 2.72 Å. Cl is bonded in a distorted linear geometry to four equivalent Cs, one Na, and one Ca atom.},
doi = {10.17188/1316937},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}