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Title: Materials Data on Ba2B(PO4)2 by Materials Project

Abstract

Ba2B(PO4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+4.50+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1214745
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; Ba2B(PO4)2; B-Ba-O-P
OSTI Identifier:
1746488
DOI:
https://doi.org/10.17188/1746488

Citation Formats

The Materials Project. Materials Data on Ba2B(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746488.
The Materials Project. Materials Data on Ba2B(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746488
The Materials Project. 2020. "Materials Data on Ba2B(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746488. https://www.osti.gov/servlets/purl/1746488. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746488,
title = {Materials Data on Ba2B(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2B(PO4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+4.50+ atom.},
doi = {10.17188/1746488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}