DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2CuF4 by Materials Project

Abstract

K2CuF4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.

Publication Date:
Other Number(s):
mp-8388
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:
1308068
DOI:
https://doi.org/10.17188/1308068

Citation Formats

The Materials Project. Materials Data on K2CuF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308068.
The Materials Project. Materials Data on K2CuF4 by Materials Project. United States. doi:https://doi.org/10.17188/1308068
The Materials Project. 2020. "Materials Data on K2CuF4 by Materials Project". United States. doi:https://doi.org/10.17188/1308068. https://www.osti.gov/servlets/purl/1308068. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1308068,
title = {Materials Data on K2CuF4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuF4 is (La,Ba)CuO4-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.97 Å. Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.95–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ and two equivalent Cu2+ atoms to form distorted FK4Cu2 octahedra that share corners with fourteen FK5Cu octahedra, edges with two equivalent FK4Cu2 octahedra, and faces with eight FK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second F1- site, F1- is bonded to five equivalent K1+ and one Cu2+ atom to form distorted FK5Cu octahedra that share corners with seventeen FK5Cu octahedra, edges with eight equivalent FK5Cu octahedra, and faces with four equivalent FK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°.},
doi = {10.17188/1308068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}