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Title: Materials Data on Ba3MgTaNbO9 by Materials Project

Abstract

Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three 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 two equivalent MgO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. In the third 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 two equivalent NbO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging frommore » 2.93–2.95 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are three shorter (2.14 Å) and three longer (2.15 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 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 (2.10 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1228058
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; Ba3MgTaNbO9; Ba-Mg-Nb-O-Ta
OSTI Identifier:
1751660
DOI:
https://doi.org/10.17188/1751660

Citation Formats

The Materials Project. Materials Data on Ba3MgTaNbO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751660.
The Materials Project. Materials Data on Ba3MgTaNbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1751660
The Materials Project. 2020. "Materials Data on Ba3MgTaNbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1751660. https://www.osti.gov/servlets/purl/1751660. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1751660,
title = {Materials Data on Ba3MgTaNbO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3MgTaNbO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three 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 two equivalent MgO6 octahedra, faces with three equivalent TaO6 octahedra, and faces with three equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.93 Å) Ba–O bond lengths. 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 BaO12 cuboctahedra, faces with two equivalent TaO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. In the third 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 two equivalent NbO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–2.95 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are three shorter (2.14 Å) and three longer (2.15 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 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 (2.10 Å) Ta–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent TaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ta5+, and one Nb5+ atom.},
doi = {10.17188/1751660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}