Materials Data on Ca3SnS5 by Materials Project

doi:10.17188/1311714

Title: Materials Data on Ca3SnS5 by Materials Project

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Abstract

Ca3SnS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.26 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.41 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-866863

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; Ca3SnS5; Ca-S-Sn

OSTI Identifier:: 1311714

DOI:: https://doi.org/10.17188/1311714

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                    The Materials Project. Materials Data on Ca3SnS5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1311714.

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                    The Materials Project. Materials Data on Ca3SnS5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1311714

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                    The Materials Project. 2020.  
"Materials Data on Ca3SnS5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1311714.  https://www.osti.gov/servlets/purl/1311714. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1311714,

  title        = {Materials Data on Ca3SnS5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca3SnS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.26 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.68–3.41 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.37–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Ca2+ atoms.},

  doi          = {10.17188/1311714},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1311714

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