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Title: Materials Data on Ba2ErNbO6 by Materials Project

Abstract

Ba2ErNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.01 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.23 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Nb5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6653
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; Ba2ErNbO6; Ba-Er-Nb-O
OSTI Identifier:
1281466
DOI:
10.17188/1281466

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2ErNbO6 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1281466.
Persson, Kristin, & Project, Materials. Materials Data on Ba2ErNbO6 by Materials Project. United States. doi:10.17188/1281466.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ba2ErNbO6 by Materials Project". United States. doi:10.17188/1281466. https://www.osti.gov/servlets/purl/1281466. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1281466,
title = {Materials Data on Ba2ErNbO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2ErNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ErO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.01 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.23 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Nb5+ atom.},
doi = {10.17188/1281466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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