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Title: Materials Data on BaNaPSO12 by Materials Project

Abstract

NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.

Publication Date:
Other Number(s):
mp-1199379
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; BaNaPSO12; Ba-Na-O-P-S
OSTI Identifier:
1707409
DOI:
https://doi.org/10.17188/1707409

Citation Formats

The Materials Project. Materials Data on BaNaPSO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707409.
The Materials Project. Materials Data on BaNaPSO12 by Materials Project. United States. doi:https://doi.org/10.17188/1707409
The Materials Project. 2020. "Materials Data on BaNaPSO12 by Materials Project". United States. doi:https://doi.org/10.17188/1707409. https://www.osti.gov/servlets/purl/1707409. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707409,
title = {Materials Data on BaNaPSO12 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBaPSO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.73 Å) and three longer (2.76 Å) Na–O bond lengths. Ba is bonded in a 6-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. P is bonded in a trigonal planar geometry to three equivalent O atoms. All P–O bond lengths are 1.49 Å. S is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All S–O bond lengths are 1.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na, one Ba, and one S atom. In the second O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Ba, and one O atom.},
doi = {10.17188/1707409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}