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Title: Materials Data on KCaF3 by Materials Project

Abstract

KCaF3 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ca–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.

Publication Date:
Other Number(s):
mp-5926
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; KCaF3; Ca-F-K
OSTI Identifier:
1272696
DOI:
10.17188/1272696

Citation Formats

The Materials Project. Materials Data on KCaF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272696.
The Materials Project. Materials Data on KCaF3 by Materials Project. United States. doi:10.17188/1272696.
The Materials Project. 2020. "Materials Data on KCaF3 by Materials Project". United States. doi:10.17188/1272696. https://www.osti.gov/servlets/purl/1272696. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272696,
title = {Materials Data on KCaF3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaF3 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 F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.10 Å. Ca2+ is bonded to six F1- atoms to form corner-sharing CaF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are two shorter (2.27 Å) and four longer (2.28 Å) Ca–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ca2+ atoms. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.},
doi = {10.17188/1272696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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