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

Title: Materials Data on KZrCuF7 by Materials Project

Abstract

KZrCuF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+, one Zr4+, and one Cu2+ atom to form distorted edge-sharing FK2ZrCu tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+,more » one Zr4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-554117
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; KZrCuF7; Cu-F-K-Zr
OSTI Identifier:
1267748
DOI:
https://doi.org/10.17188/1267748

Citation Formats

The Materials Project. Materials Data on KZrCuF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267748.
The Materials Project. Materials Data on KZrCuF7 by Materials Project. United States. doi:https://doi.org/10.17188/1267748
The Materials Project. 2020. "Materials Data on KZrCuF7 by Materials Project". United States. doi:https://doi.org/10.17188/1267748. https://www.osti.gov/servlets/purl/1267748. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267748,
title = {Materials Data on KZrCuF7 by Materials Project},
author = {The Materials Project},
abstractNote = {KZrCuF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+, one Zr4+, and one Cu2+ atom to form distorted edge-sharing FK2ZrCu tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+, one Zr4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent Zr4+ atoms.},
doi = {10.17188/1267748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}