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Title: Materials Data on Cs3IO5 by Materials Project

Abstract

Cs3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.54 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.60 Å. In the third Cs site, Cs is bonded to five O atoms to form CsO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. I is bonded tomore » five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1213723
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; Cs3IO5; Cs-I-O
OSTI Identifier:
1683948
DOI:
https://doi.org/10.17188/1683948

Citation Formats

The Materials Project. Materials Data on Cs3IO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683948.
The Materials Project. Materials Data on Cs3IO5 by Materials Project. United States. doi:https://doi.org/10.17188/1683948
The Materials Project. 2020. "Materials Data on Cs3IO5 by Materials Project". United States. doi:https://doi.org/10.17188/1683948. https://www.osti.gov/servlets/purl/1683948. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683948,
title = {Materials Data on Cs3IO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.54 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.60 Å. In the third Cs site, Cs is bonded to five O atoms to form CsO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent CsO5 square pyramids.},
doi = {10.17188/1683948},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}