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Title: Materials Data on KCaCl3 by Materials Project

Abstract

KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998421
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; KCaCl3; Ca-Cl-K
OSTI Identifier:
1317328
DOI:
https://doi.org/10.17188/1317328

Citation Formats

The Materials Project. Materials Data on KCaCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317328.
The Materials Project. Materials Data on KCaCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317328
The Materials Project. 2020. "Materials Data on KCaCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317328. https://www.osti.gov/servlets/purl/1317328. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1317328,
title = {Materials Data on KCaCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaCl3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with nine equivalent CaCl6 octahedra, edges with three equivalent KCl6 octahedra, and a faceface with one CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (3.11 Å) and three longer (3.26 Å) K–Cl bond lengths. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with nine equivalent KCl6 octahedra, edges with three equivalent CaCl6 octahedra, and a faceface with one KCl6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are three shorter (2.75 Å) and three longer (2.79 Å) Ca–Cl bond lengths. Cl1- is bonded in a distorted see-saw-like geometry to two equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317328},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}