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Title: Materials Data on KGaCuF6 by Materials Project

Abstract

KCuGaF6 crystallizes in the monoclinic P2_1/c 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 2.82–3.07 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four GaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–F bond distances ranging from 1.88–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–67°. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. There are six inequivalent F1- sites. In the first F1- site,more » F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ga3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555120
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; KGaCuF6; Cu-F-Ga-K
OSTI Identifier:
1268643
DOI:
10.17188/1268643

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KGaCuF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268643.
Persson, Kristin, & Project, Materials. Materials Data on KGaCuF6 by Materials Project. United States. doi:10.17188/1268643.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KGaCuF6 by Materials Project". United States. doi:10.17188/1268643. https://www.osti.gov/servlets/purl/1268643. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1268643,
title = {Materials Data on KGaCuF6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCuGaF6 crystallizes in the monoclinic P2_1/c 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 2.82–3.07 Å. Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four GaF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Cu–F bond distances ranging from 1.91–2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ga–F bond distances ranging from 1.88–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 37–67°. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ga3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one Ga3+ atom.},
doi = {10.17188/1268643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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