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Title: Materials Data on BaY2O4 by Materials Project

Abstract

BaY2O4 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 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site,more » O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3952
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; BaY2O4; Ba-O-Y
OSTI Identifier:
1207668
DOI:
10.17188/1207668

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaY2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207668.
Persson, Kristin, & Project, Materials. Materials Data on BaY2O4 by Materials Project. United States. doi:10.17188/1207668.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaY2O4 by Materials Project". United States. doi:10.17188/1207668. https://www.osti.gov/servlets/purl/1207668. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1207668,
title = {Materials Data on BaY2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaY2O4 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 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms.},
doi = {10.17188/1207668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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