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Title: Materials Data on P2S3 by Materials Project

Abstract

P2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2S3 clusters. there are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourthmore » S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-29014
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; P2S3; P-S
OSTI Identifier:
1203063
DOI:
https://doi.org/10.17188/1203063

Citation Formats

The Materials Project. Materials Data on P2S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203063.
The Materials Project. Materials Data on P2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1203063
The Materials Project. 2020. "Materials Data on P2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1203063. https://www.osti.gov/servlets/purl/1203063. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203063,
title = {Materials Data on P2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {P2S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2S3 clusters. there are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 1.93–2.12 Å. In the second P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the third P3+ site, P3+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) P–S bond lengths. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.11–2.18 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two P3+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two P3+ atoms. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P3+ atom.},
doi = {10.17188/1203063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}