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Title: Materials Data on Rb3PS4 by Materials Project

Abstract

Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-16863
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; Rb3PS4; P-Rb-S
OSTI Identifier:
1192212
DOI:
https://doi.org/10.17188/1192212

Citation Formats

The Materials Project. Materials Data on Rb3PS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192212.
The Materials Project. Materials Data on Rb3PS4 by Materials Project. United States. doi:https://doi.org/10.17188/1192212
The Materials Project. 2020. "Materials Data on Rb3PS4 by Materials Project". United States. doi:https://doi.org/10.17188/1192212. https://www.osti.gov/servlets/purl/1192212. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192212,
title = {Materials Data on Rb3PS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3PS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.32–3.58 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one P5+ atom to form edge-sharing SRb5P octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one P5+ atom.},
doi = {10.17188/1192212},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}