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Title: Materials Data on KCaCl3 by Materials Project

Abstract

KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.

Publication Date:
Other Number(s):
mp-1211643
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:
1728756
DOI:
https://doi.org/10.17188/1728756

Citation Formats

The Materials Project. Materials Data on KCaCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728756.
The Materials Project. Materials Data on KCaCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1728756
The Materials Project. 2020. "Materials Data on KCaCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1728756. https://www.osti.gov/servlets/purl/1728756. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1728756,
title = {Materials Data on KCaCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.68 Å. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ca–Cl bond distances ranging from 2.74–2.76 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing ClK2Ca2 tetrahedra.},
doi = {10.17188/1728756},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}