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Title: Materials Data on KCuF3 by Materials Project

Abstract

KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded to twelve 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 CuF6 octahedra. There are eight shorter (2.88 Å) and four longer (2.92 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.93–2.20 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

Publication Date:
Other Number(s):
mp-1080828
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; KCuF3; Cu-F-K
OSTI Identifier:
1757630
DOI:
https://doi.org/10.17188/1757630

Citation Formats

The Materials Project. Materials Data on KCuF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757630.
The Materials Project. Materials Data on KCuF3 by Materials Project. United States. doi:https://doi.org/10.17188/1757630
The Materials Project. 2020. "Materials Data on KCuF3 by Materials Project". United States. doi:https://doi.org/10.17188/1757630. https://www.osti.gov/servlets/purl/1757630. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757630,
title = {Materials Data on KCuF3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuF3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded to twelve 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 CuF6 octahedra. There are eight shorter (2.88 Å) and four longer (2.92 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.93–2.20 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1757630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}