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Title: Materials Data on Cs3ScO3 by Materials Project

Abstract

Cs3ScO3 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.18 Å. In the third 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 2.91–3.33 Å. Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768976
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; Cs3ScO3; Cs-O-Sc
OSTI Identifier:
1298584
DOI:
10.17188/1298584

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs3ScO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298584.
Persson, Kristin, & Project, Materials. Materials Data on Cs3ScO3 by Materials Project. United States. doi:10.17188/1298584.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs3ScO3 by Materials Project". United States. doi:10.17188/1298584. https://www.osti.gov/servlets/purl/1298584. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1298584,
title = {Materials Data on Cs3ScO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs3ScO3 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.18 Å. In the third 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 2.91–3.33 Å. Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.},
doi = {10.17188/1298584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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