Materials Data on Ba3BPO7 by Materials Project
Abstract
Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and one P5+ atom. In the third O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554479
- 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; Ba3BPO7; B-Ba-O-P
- OSTI Identifier:
- 1267917
- DOI:
- https://doi.org/10.17188/1267917
Citation Formats
The Materials Project. Materials Data on Ba3BPO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267917.
The Materials Project. Materials Data on Ba3BPO7 by Materials Project. United States. doi:https://doi.org/10.17188/1267917
The Materials Project. 2020.
"Materials Data on Ba3BPO7 by Materials Project". United States. doi:https://doi.org/10.17188/1267917. https://www.osti.gov/servlets/purl/1267917. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267917,
title = {Materials Data on Ba3BPO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3BPO7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.82 Å) and six longer (2.97 Å) Ba–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.},
doi = {10.17188/1267917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}