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Title: Materials Data on Cs2IrF6 by Materials Project

Abstract

Cs2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–F bond distances ranging from 3.20–3.31 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Ir–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ir4+ atom.

Publication Date:
Other Number(s):
mp-572797
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; Cs2IrF6; Cs-F-Ir
OSTI Identifier:
1276435
DOI:
10.17188/1276435

Citation Formats

The Materials Project. Materials Data on Cs2IrF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276435.
The Materials Project. Materials Data on Cs2IrF6 by Materials Project. United States. doi:10.17188/1276435.
The Materials Project. 2020. "Materials Data on Cs2IrF6 by Materials Project". United States. doi:10.17188/1276435. https://www.osti.gov/servlets/purl/1276435. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1276435,
title = {Materials Data on Cs2IrF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2IrF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent IrF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with three equivalent IrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–F bond distances ranging from 3.20–3.31 Å. Ir4+ is bonded to six equivalent F1- atoms to form IrF6 octahedra that share corners with six equivalent CsF12 cuboctahedra and faces with six equivalent CsF12 cuboctahedra. All Ir–F bond lengths are 1.98 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Ir4+ atom.},
doi = {10.17188/1276435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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