Materials Data on Ba3(AsO4)2 by Materials Project
Abstract
Ba3(AsO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one As5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-9783
- 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; Ba3(AsO4)2; As-Ba-O
- OSTI Identifier:
- 1315907
- DOI:
- https://doi.org/10.17188/1315907
Citation Formats
The Materials Project. Materials Data on Ba3(AsO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1315907.
The Materials Project. Materials Data on Ba3(AsO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1315907
The Materials Project. 2020.
"Materials Data on Ba3(AsO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1315907. https://www.osti.gov/servlets/purl/1315907. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1315907,
title = {Materials Data on Ba3(AsO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3(AsO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one As5+ atom.},
doi = {10.17188/1315907},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}