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Title: Materials Data on Ba4Nb3O12 by Materials Project

Abstract

Ba4Nb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.09 Å. There are three inequivalent Nb sites. In the first Nb site, Nbmore » is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.26 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.89 Å) and three longer (2.21 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–O bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms.« less

Publication Date:
Other Number(s):
mp-774719
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; Ba4Nb3O12; Ba-Nb-O
OSTI Identifier:
1302647
DOI:
https://doi.org/10.17188/1302647

Citation Formats

The Materials Project. Materials Data on Ba4Nb3O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302647.
The Materials Project. Materials Data on Ba4Nb3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1302647
The Materials Project. 2020. "Materials Data on Ba4Nb3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1302647. https://www.osti.gov/servlets/purl/1302647. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1302647,
title = {Materials Data on Ba4Nb3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Nb3O12 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–3.11 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.39 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with seven NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.09 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.89 Å) and three longer (2.26 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and faces with five BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (1.89 Å) and three longer (2.21 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Nb–O bond lengths are 2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Nb atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Nb atoms.},
doi = {10.17188/1302647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}