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Title: Materials Data on Ba2CaNbO6 by Materials Project

Abstract

Ba2CaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.05 Å. Ca is bonded to six equivalent O atoms to form CaO6 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 Ca–O bond lengths are 2.30 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom.

Authors:
Publication Date:
Other Number(s):
mp-1214679
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; Ba2CaNbO6; Ba-Ca-Nb-O
OSTI Identifier:
1695911
DOI:
https://doi.org/10.17188/1695911

Citation Formats

The Materials Project. Materials Data on Ba2CaNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695911.
The Materials Project. Materials Data on Ba2CaNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1695911
The Materials Project. 2020. "Materials Data on Ba2CaNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1695911. https://www.osti.gov/servlets/purl/1695911. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695911,
title = {Materials Data on Ba2CaNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent NbO6 octahedra. All Ba–O bond lengths are 3.05 Å. Ca is bonded to six equivalent O atoms to form CaO6 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 Ca–O bond lengths are 2.30 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom.},
doi = {10.17188/1695911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}