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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 six inequivalent Cs1+ sites. In the first 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 2.90–3.53 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 2.79–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. In the fourth 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 3.04–3.38 Å. In the fifth 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 2.78–3.43 Å. In the sixth 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 2.88–3.56 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bondedmore » to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Sc3+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1178539
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; Cs3ScO3; Cs-O-Sc
OSTI Identifier:
1696094
DOI:
https://doi.org/10.17188/1696094

Citation Formats

The Materials Project. Materials Data on Cs3ScO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696094.
The Materials Project. Materials Data on Cs3ScO3 by Materials Project. United States. doi:https://doi.org/10.17188/1696094
The Materials Project. 2020. "Materials Data on Cs3ScO3 by Materials Project". United States. doi:https://doi.org/10.17188/1696094. https://www.osti.gov/servlets/purl/1696094. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1696094,
title = {Materials Data on Cs3ScO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first 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 2.90–3.53 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 2.79–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.68 Å. In the fourth 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 3.04–3.38 Å. In the fifth 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 2.78–3.43 Å. In the sixth 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 2.88–3.56 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sc3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Sc3+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1696094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}