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Title: Materials Data on KCaF3 by Materials Project

Abstract

KCaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. All K–F bond lengths are 3.17 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.24 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4950
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:
1208506
DOI:
10.17188/1208506

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCaF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208506.
Persson, Kristin, & Project, Materials. Materials Data on KCaF3 by Materials Project. United States. doi:10.17188/1208506.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KCaF3 by Materials Project". United States. doi:10.17188/1208506. https://www.osti.gov/servlets/purl/1208506. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1208506,
title = {Materials Data on KCaF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCaF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CaF6 octahedra. All K–F bond lengths are 3.17 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent CaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.24 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1208506},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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