Materials Data on SnPS3 by Materials Project

doi:10.17188/1208004

Title: Materials Data on SnPS3 by Materials Project

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Abstract

SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-4252

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; SnPS3; P-S-Sn

OSTI Identifier:: 1208004

DOI:: https://doi.org/10.17188/1208004

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                    The Materials Project. Materials Data on SnPS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1208004.

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                    The Materials Project. Materials Data on SnPS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208004

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                    The Materials Project. 2017.  
"Materials Data on SnPS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208004.  https://www.osti.gov/servlets/purl/1208004. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1208004,

  title        = {Materials Data on SnPS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.},

  doi          = {10.17188/1208004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1208004

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