Materials Data on SnPS3 by Materials Project

doi:10.17188/1189815

Title: Materials Data on SnPS3 by Materials Project

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Abstract

SnPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.19 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two 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 1-coordinate geometry to two Sn2+ and one P4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-13923

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:: 1189815

DOI:: https://doi.org/10.17188/1189815

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                    The Materials Project. Materials Data on SnPS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189815.

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                    The Materials Project. Materials Data on SnPS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189815

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                    The Materials Project. 2020.  
"Materials Data on SnPS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189815.  https://www.osti.gov/servlets/purl/1189815. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1189815,

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

  author       = {The Materials Project},

  abstractNote = {SnPS3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.19 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.06 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two 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 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn2+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.},

  doi          = {10.17188/1189815},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1189815

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