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Title: Materials Data on K2CuF4 by Materials Project

Abstract

K2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.09 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.22 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Cu2+ atom.

Publication Date:
Other Number(s):
mp-1078081
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; K2CuF4; Cu-F-K
OSTI Identifier:
1685958
DOI:
https://doi.org/10.17188/1685958

Citation Formats

The Materials Project. Materials Data on K2CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685958.
The Materials Project. Materials Data on K2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1685958
The Materials Project. 2020. "Materials Data on K2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1685958. https://www.osti.gov/servlets/purl/1685958. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685958,
title = {Materials Data on K2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuF4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.09 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and two longer (2.22 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing FK4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to six equivalent K1+ and one Cu2+ atom.},
doi = {10.17188/1685958},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}