Materials Data on SnPSe3 by Materials Project

doi:10.17188/1282394

Title: Materials Data on SnPSe3 by Materials Project

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Abstract

SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.

Authors:: The Materials Project

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

Other Number(s):: mp-673705

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; SnPSe3; P-Se-Sn

OSTI Identifier:: 1282394

DOI:: https://doi.org/10.17188/1282394

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                    The Materials Project. Materials Data on SnPSe3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1282394.

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                    The Materials Project. Materials Data on SnPSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282394

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                    The Materials Project. 2017.  
"Materials Data on SnPSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282394.  https://www.osti.gov/servlets/purl/1282394. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1282394,

  title        = {Materials Data on SnPSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.},

  doi          = {10.17188/1282394},

  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/10.17188/1282394

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