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Title: Materials Data on Cs3InO3 by Materials Project

Abstract

Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ andmore » one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28381
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; Cs3InO3; Cs-In-O
OSTI Identifier:
1202503
DOI:
https://doi.org/10.17188/1202503

Citation Formats

The Materials Project. Materials Data on Cs3InO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202503.
The Materials Project. Materials Data on Cs3InO3 by Materials Project. United States. doi:https://doi.org/10.17188/1202503
The Materials Project. 2020. "Materials Data on Cs3InO3 by Materials Project". United States. doi:https://doi.org/10.17188/1202503. https://www.osti.gov/servlets/purl/1202503. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1202503,
title = {Materials Data on Cs3InO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.},
doi = {10.17188/1202503},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}