Materials Data on SnPSe3 by Materials Project

doi:10.17188/1275808

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 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.92–3.23 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-5706

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:: 1275808

DOI:: https://doi.org/10.17188/1275808

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                    The Materials Project. Materials Data on SnPSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275808.

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                    The Materials Project. Materials Data on SnPSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275808

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                    The Materials Project. 2020.  
"Materials Data on SnPSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275808.  https://www.osti.gov/servlets/purl/1275808. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1275808,

  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 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.92–3.23 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom.},

  doi          = {10.17188/1275808},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275808

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