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Title: Materials Data on RbBaPS4 by Materials Project

Abstract

RbBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.95 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, three equivalent Ba2+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1192550
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; RbBaPS4; Ba-P-Rb-S
OSTI Identifier:
1683172
DOI:
https://doi.org/10.17188/1683172

Citation Formats

The Materials Project. Materials Data on RbBaPS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683172.
The Materials Project. Materials Data on RbBaPS4 by Materials Project. United States. doi:https://doi.org/10.17188/1683172
The Materials Project. 2020. "Materials Data on RbBaPS4 by Materials Project". United States. doi:https://doi.org/10.17188/1683172. https://www.osti.gov/servlets/purl/1683172. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1683172,
title = {Materials Data on RbBaPS4 by Materials Project},
author = {The Materials Project},
abstractNote = {RbBaPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.95 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent Ba2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, three equivalent Ba2+, and one P5+ atom.},
doi = {10.17188/1683172},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}