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Title: Materials Data on KCaCl3 by Materials Project

Abstract

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1211589
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; KCaCl3; Ca-Cl-K
OSTI Identifier:
1672353
DOI:
10.17188/1672353

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCaCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672353.
Persson, Kristin, & Project, Materials. Materials Data on KCaCl3 by Materials Project. United States. doi:10.17188/1672353.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCaCl3 by Materials Project". United States. doi:10.17188/1672353. https://www.osti.gov/servlets/purl/1672353. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672353,
title = {Materials Data on KCaCl3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1672353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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