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Title: Materials Data on CsGaAgF6 by Materials Project

Abstract

CsAgGaF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.18–3.26 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ag–F bond distances ranging from 2.07–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Ga–F bond distances ranging from 1.91–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- ismore » bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Ga3+ atom.« less

Publication Date:
Other Number(s):
mp-1213239
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; CsGaAgF6; Ag-Cs-F-Ga
OSTI Identifier:
1651547
DOI:
https://doi.org/10.17188/1651547

Citation Formats

The Materials Project. Materials Data on CsGaAgF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651547.
The Materials Project. Materials Data on CsGaAgF6 by Materials Project. United States. doi:https://doi.org/10.17188/1651547
The Materials Project. 2020. "Materials Data on CsGaAgF6 by Materials Project". United States. doi:https://doi.org/10.17188/1651547. https://www.osti.gov/servlets/purl/1651547. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651547,
title = {Materials Data on CsGaAgF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAgGaF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.18–3.26 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ag–F bond distances ranging from 2.07–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Ga–F bond distances ranging from 1.91–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Cs1+, one Ag2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag2+, and one Ga3+ atom.},
doi = {10.17188/1651547},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}