Materials Data on KCuF3 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269135· OSTI ID:1269135

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269135
• Report Number(s): mp-556045
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-F-K
KCuF3
crystal structure