U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KCuF3 by Materials Project
Abstract
KCuF3 is (Cubic) Perovskite-like 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 2.88–2.93 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 octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.94–2.12 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 octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.97–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two Cu2+ atoms. In the second F1- site, F1- ismore »
- Publication Date:
- Other Number(s):
- mp-1180957
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-F-K; KCuF3; crystal structure
- OSTI Identifier:
- 1715595
- DOI:
- https://doi.org/10.17188/1715595
Citation Formats
Materials Data on KCuF3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1715595.
Materials Data on KCuF3 by Materials Project. United States. doi:https://doi.org/10.17188/1715595
2019.
"Materials Data on KCuF3 by Materials Project". United States. doi:https://doi.org/10.17188/1715595. https://www.osti.gov/servlets/purl/1715595. Pub date:Fri Jan 11 04:00:00 UTC 2019
@article{osti_1715595,
title = {Materials Data on KCuF3 by Materials Project},
abstractNote = {KCuF3 is (Cubic) Perovskite-like 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 2.88–2.93 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 octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.94–2.12 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 octahedral tilt angles are 1°. There are a spread of Cu–F bond distances ranging from 1.97–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear 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 6-coordinate geometry to four equivalent K1+ and two Cu2+ atoms.},
doi = {10.17188/1715595},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 04:00:00 UTC 2019},
month = {Fri Jan 11 04:00:00 UTC 2019}
}