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Title: Materials Data on Ba2Sc2O5 by Materials Project

Abstract

Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sc–O bond distances ranging from 2.14–2.30 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. All Sc–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atomsmore » to form a mixture of distorted edge, face, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-770936
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:
1300191
DOI:
10.17188/1300191

Citation Formats

The Materials Project. Materials Data on Ba2Sc2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300191.
The Materials Project. Materials Data on Ba2Sc2O5 by Materials Project. United States. doi:10.17188/1300191.
The Materials Project. 2020. "Materials Data on Ba2Sc2O5 by Materials Project". United States. doi:10.17188/1300191. https://www.osti.gov/servlets/purl/1300191. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300191,
title = {Materials Data on Ba2Sc2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sc2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sc–O bond distances ranging from 2.14–2.30 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. All Sc–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Sc3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1300191},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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