Materials Data on KCuF3 by Materials Project
KCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All K–F bond lengths are 2.59 Å. Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (1.92 Å) Cu–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Cu2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1269135
- Report Number(s):
- mp-556045
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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