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Title: Materials Data on Ba3MgNb2O9 by Materials Project

Abstract

Ba3MgNb2O9 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 equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 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 three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are nine shorter (2.93 Å) and three longer (2.96 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.14 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, andmore » faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6474
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; Ba3MgNb2O9; Ba-Mg-Nb-O
OSTI Identifier:
1280711
DOI:
10.17188/1280711

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3MgNb2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280711.
Persson, Kristin, & Project, Materials. Materials Data on Ba3MgNb2O9 by Materials Project. United States. doi:10.17188/1280711.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3MgNb2O9 by Materials Project". United States. doi:10.17188/1280711. https://www.osti.gov/servlets/purl/1280711. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1280711,
title = {Materials Data on Ba3MgNb2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3MgNb2O9 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 equivalent BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.92 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 three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are nine shorter (2.93 Å) and three longer (2.96 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 2.14 Å. Nb5+ is bonded to six O2- atoms to form NbO6 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 (1.96 Å) and three longer (2.13 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1280711},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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