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Title: Materials Data on Ba3Nb2ZnO9 by Materials Project

Abstract

Ba3ZnNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.94 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.12 Å) Nb–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share cornersmore » with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-7249
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; Ba3Nb2ZnO9; Ba-Nb-O-Zn
OSTI Identifier:
1287619
DOI:
10.17188/1287619

Citation Formats

The Materials Project. Materials Data on Ba3Nb2ZnO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287619.
The Materials Project. Materials Data on Ba3Nb2ZnO9 by Materials Project. United States. doi:10.17188/1287619.
The Materials Project. 2020. "Materials Data on Ba3Nb2ZnO9 by Materials Project". United States. doi:10.17188/1287619. https://www.osti.gov/servlets/purl/1287619. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1287619,
title = {Materials Data on Ba3Nb2ZnO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3ZnNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent ZnO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.94 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.12 Å) Nb–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1287619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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