U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-669347
- 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; KCuF3; Cu-F-K
- OSTI Identifier:
- 1281584
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1281584
The Materials Project. 2020.
"Materials Data on KCuF3 by Materials Project". United States. doi:https://doi.org/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}
}