DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KCaCl3 by Materials Project

Abstract

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve 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. There are a spread of K–Cl bond distances ranging from 3.75–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-998601
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:
1317359
DOI:
https://doi.org/10.17188/1317359

Citation Formats

The Materials Project. Materials Data on KCaCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317359.
The Materials Project. Materials Data on KCaCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317359
The Materials Project. 2020. "Materials Data on KCaCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317359. https://www.osti.gov/servlets/purl/1317359. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1317359,
title = {Materials Data on KCaCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve 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. There are a spread of K–Cl bond distances ranging from 3.75–3.90 Å. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.70 Å) and two longer (2.71 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1317359},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}