Materials Data on P2S3 by Materials Project

doi:10.17188/1203063

Title: Materials Data on P2S3 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

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.

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                    The Materials Project. Materials Data on P2S3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203063

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                    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

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@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         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203063

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