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Title: Materials Data on CsI3F16 by Materials Project

Abstract

CsI3F16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a cuboctahedral geometry to twelve equivalent F1- atoms. All Cs–F bond lengths are 3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.31–3.35 Å. I5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of I–F bond distances ranging from 1.87–2.57 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the sixth F1-more » site, F1- is bonded in a trigonal planar geometry to three equivalent I5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28578
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; CsI3F16; Cs-F-I
OSTI Identifier:
1202677
DOI:
https://doi.org/10.17188/1202677

Citation Formats

The Materials Project. Materials Data on CsI3F16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1202677.
The Materials Project. Materials Data on CsI3F16 by Materials Project. United States. doi:https://doi.org/10.17188/1202677
The Materials Project. 2019. "Materials Data on CsI3F16 by Materials Project". United States. doi:https://doi.org/10.17188/1202677. https://www.osti.gov/servlets/purl/1202677. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1202677,
title = {Materials Data on CsI3F16 by Materials Project},
author = {The Materials Project},
abstractNote = {CsI3F16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a cuboctahedral geometry to twelve equivalent F1- atoms. All Cs–F bond lengths are 3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.31–3.35 Å. I5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of I–F bond distances ranging from 1.87–2.57 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent I5+ atoms.},
doi = {10.17188/1202677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}