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Title: Materials Data on P4S9 by Materials Project

Abstract

P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.

Publication Date:
Other Number(s):
mp-579224
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; P4S9; P-S
OSTI Identifier:
1276681
DOI:
10.17188/1276681

Citation Formats

The Materials Project. Materials Data on P4S9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276681.
The Materials Project. Materials Data on P4S9 by Materials Project. United States. doi:10.17188/1276681.
The Materials Project. 2020. "Materials Data on P4S9 by Materials Project". United States. doi:10.17188/1276681. https://www.osti.gov/servlets/purl/1276681. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276681,
title = {Materials Data on P4S9 by Materials Project},
author = {The Materials Project},
abstractNote = {P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.},
doi = {10.17188/1276681},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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