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Title: Materials Data on Ba5Nb3O3F20 by Materials Project

Abstract

Ba5Nb3O3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent O and nine F atoms. There are one shorter (2.79 Å) and one longer (2.93 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.75–3.01 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.02 Å. In the third Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share edges with six equivalent NbOF6 pentagonal bipyramids and faces with two equivalent BaF12 cuboctahedra. There are six shorter (2.64 Å) and six longer (3.10 Å) Ba–F bond lengths. Nb is bonded to one O and six F atoms to form NbOF6 pentagonal bipyramids that share edges with two equivalent BaF12 cuboctahedra. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.04–2.14 Å. O is bonded in a distorted single-bond geometry to two equivalent Ba and one Nb atom. There are fivemore » inequivalent F sites. In the first F site, F is bonded to four Ba atoms to form a mixture of face and corner-sharing FBa4 tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to two Ba and one Nb atom. In the third F site, F is bonded in a 3-coordinate geometry to two Ba and one Nb atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Nb atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Nb atom.« less

Publication Date:
Other Number(s):
mp-1228715
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; Ba5Nb3O3F20; Ba-F-Nb-O
OSTI Identifier:
1744076
DOI:
https://doi.org/10.17188/1744076

Citation Formats

The Materials Project. Materials Data on Ba5Nb3O3F20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744076.
The Materials Project. Materials Data on Ba5Nb3O3F20 by Materials Project. United States. doi:https://doi.org/10.17188/1744076
The Materials Project. 2020. "Materials Data on Ba5Nb3O3F20 by Materials Project". United States. doi:https://doi.org/10.17188/1744076. https://www.osti.gov/servlets/purl/1744076. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744076,
title = {Materials Data on Ba5Nb3O3F20 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Nb3O3F20 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to two equivalent O and nine F atoms. There are one shorter (2.79 Å) and one longer (2.93 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.75–3.01 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven F atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.02 Å. In the third Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share edges with six equivalent NbOF6 pentagonal bipyramids and faces with two equivalent BaF12 cuboctahedra. There are six shorter (2.64 Å) and six longer (3.10 Å) Ba–F bond lengths. Nb is bonded to one O and six F atoms to form NbOF6 pentagonal bipyramids that share edges with two equivalent BaF12 cuboctahedra. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 2.04–2.14 Å. O is bonded in a distorted single-bond geometry to two equivalent Ba and one Nb atom. There are five inequivalent F sites. In the first F site, F is bonded to four Ba atoms to form a mixture of face and corner-sharing FBa4 tetrahedra. In the second F site, F is bonded in a 1-coordinate geometry to two Ba and one Nb atom. In the third F site, F is bonded in a 3-coordinate geometry to two Ba and one Nb atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Nb atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Nb atom.},
doi = {10.17188/1744076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}