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Title: Materials Data on Ba3Tb2(PS4)4 by Materials Project

Abstract

Ba3Tb2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.45 Å. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometrymore » to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554264
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; Ba3Tb2(PS4)4; Ba-P-S-Tb
OSTI Identifier:
1267824
DOI:
10.17188/1267824

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Tb2(PS4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267824.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Tb2(PS4)4 by Materials Project. United States. doi:10.17188/1267824.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Tb2(PS4)4 by Materials Project". United States. doi:10.17188/1267824. https://www.osti.gov/servlets/purl/1267824. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267824,
title = {Materials Data on Ba3Tb2(PS4)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Tb2(PS4)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.45 Å. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.07 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tb3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Tb3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ba2+, one Tb3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.},
doi = {10.17188/1267824},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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