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Title: Materials Data on Ba5Nb2O11 by Materials Project

Abstract

Ba5Nb2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second Omore » site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom. In the fifth O site, O is bonded in a 6-coordinate geometry to five Ba and one Nb atom. In the sixth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom.« less

Publication Date:
Other Number(s):
mp-1228322
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; Ba5Nb2O11; Ba-Nb-O
OSTI Identifier:
1743952
DOI:
https://doi.org/10.17188/1743952

Citation Formats

The Materials Project. Materials Data on Ba5Nb2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743952.
The Materials Project. Materials Data on Ba5Nb2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1743952
The Materials Project. 2020. "Materials Data on Ba5Nb2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1743952. https://www.osti.gov/servlets/purl/1743952. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743952,
title = {Materials Data on Ba5Nb2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Nb2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom. In the fifth O site, O is bonded in a 6-coordinate geometry to five Ba and one Nb atom. In the sixth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom.},
doi = {10.17188/1743952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}