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Title: Materials Data on Cs2KYCl6 by Materials Project

Abstract

Cs2KYCl6 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 KCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Y3+ atom.

Publication Date:
Other Number(s):
mp-1112690
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; Cs2KYCl6; Cl-Cs-K-Y
OSTI Identifier:
1705472
DOI:
https://doi.org/10.17188/1705472

Citation Formats

The Materials Project. Materials Data on Cs2KYCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705472.
The Materials Project. Materials Data on Cs2KYCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1705472
The Materials Project. 2020. "Materials Data on Cs2KYCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1705472. https://www.osti.gov/servlets/purl/1705472. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705472,
title = {Materials Data on Cs2KYCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2KYCl6 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 KCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 4.02 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Y3+ atom.},
doi = {10.17188/1705472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}