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Title: Materials Data on Ba2Sc2O5 by Materials Project

Abstract

Ba2Sc2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.92–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms.

Publication Date:
Other Number(s):
mp-755403
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; Ba2Sc2O5; Ba-O-Sc
OSTI Identifier:
1289978
DOI:
10.17188/1289978

Citation Formats

The Materials Project. Materials Data on Ba2Sc2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289978.
The Materials Project. Materials Data on Ba2Sc2O5 by Materials Project. United States. doi:10.17188/1289978.
The Materials Project. 2020. "Materials Data on Ba2Sc2O5 by Materials Project". United States. doi:10.17188/1289978. https://www.osti.gov/servlets/purl/1289978. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1289978,
title = {Materials Data on Ba2Sc2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sc2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.92–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1289978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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