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Title: Materials Data on Ba3BAsO3 by Materials Project

Abstract

Ba3BAsO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent As3- and three equivalent O2- atoms. All Ba–As bond lengths are 3.53 Å. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent As3- and six equivalent O2- atoms to form distorted corner-sharing BaAs2O6 hexagonal bipyramids. Both Ba–As bond lengths are 3.51 Å. All Ba–O bond lengths are 2.81 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. As3- is bonded in a body-centered cubic geometry to eight Ba2+ atoms. O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-9793
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3BAsO3; As-B-Ba-O
OSTI Identifier:
1316123
DOI:
https://doi.org/10.17188/1316123

Citation Formats

The Materials Project. Materials Data on Ba3BAsO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316123.
The Materials Project. Materials Data on Ba3BAsO3 by Materials Project. United States. doi:https://doi.org/10.17188/1316123
The Materials Project. 2020. "Materials Data on Ba3BAsO3 by Materials Project". United States. doi:https://doi.org/10.17188/1316123. https://www.osti.gov/servlets/purl/1316123. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1316123,
title = {Materials Data on Ba3BAsO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3BAsO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent As3- and three equivalent O2- atoms. All Ba–As bond lengths are 3.53 Å. All Ba–O bond lengths are 2.77 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent As3- and six equivalent O2- atoms to form distorted corner-sharing BaAs2O6 hexagonal bipyramids. Both Ba–As bond lengths are 3.51 Å. All Ba–O bond lengths are 2.81 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. As3- is bonded in a body-centered cubic geometry to eight Ba2+ atoms. O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.},
doi = {10.17188/1316123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}