U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554117
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- 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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}