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Title: Materials Data on KCuF3 by Materials Project

Abstract

KCuF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pbca 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 CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, 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 octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.96–2.20 Å. In the second Cu2+ site, 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 octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1-more » is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-669347
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:
1281584
DOI:
10.17188/1281584

Citation Formats

The Materials Project. Materials Data on KCuF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281584.
The Materials Project. Materials Data on KCuF3 by Materials Project. United States. doi:10.17188/1281584.
The Materials Project. 2020. "Materials Data on KCuF3 by Materials Project". United States. doi:10.17188/1281584. https://www.osti.gov/servlets/purl/1281584. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281584,
title = {Materials Data on KCuF3 by Materials Project},
author = {The Materials Project},
abstractNote = {KCuF3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pbca 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 CuF6 octahedra. There are a spread of K–F bond distances ranging from 2.87–2.94 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, 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 octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.96–2.20 Å. In the second Cu2+ site, 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 octahedra tilt angles range from 0–1°. There are a spread of Cu–F bond distances ranging from 1.95–2.19 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.},
doi = {10.17188/1281584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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