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Title: Materials Data on BaTaNO2 by Materials Project

Abstract

BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. All Ba–O bond lengths are 2.93 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. All Ta–O bond lengths are 2.07 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.

Publication Date:
Other Number(s):
mp-1227303
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; BaTaNO2; Ba-N-O-Ta
OSTI Identifier:
1711098
DOI:
https://doi.org/10.17188/1711098

Citation Formats

The Materials Project. Materials Data on BaTaNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711098.
The Materials Project. Materials Data on BaTaNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1711098
The Materials Project. 2020. "Materials Data on BaTaNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1711098. https://www.osti.gov/servlets/purl/1711098. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711098,
title = {Materials Data on BaTaNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaTaO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve equivalent BaN4O8 cuboctahedra, faces with six equivalent BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. All Ba–O bond lengths are 2.93 Å. Ta5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. All Ta–O bond lengths are 2.07 Å. N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1711098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}