Materials Data on In4SnS8 by Materials Project

doi:10.17188/1282595

Title: Materials Data on In4SnS8 by Materials Project

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Abstract

SnIn4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent SnS6 octahedra and corners with nine equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.51 Å) and three longer (2.55 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.52 Å) and three longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-675124

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; In4SnS8; In-S-Sn

OSTI Identifier:: 1282595

DOI:: https://doi.org/10.17188/1282595

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                    The Materials Project. Materials Data on In4SnS8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282595.

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                    The Materials Project. Materials Data on In4SnS8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282595

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                    The Materials Project. 2020.  
"Materials Data on In4SnS8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282595.  https://www.osti.gov/servlets/purl/1282595. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1282595,

  title        = {Materials Data on In4SnS8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SnIn4S8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent SnS6 octahedra and corners with nine equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.51 Å) and three longer (2.55 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.52 Å) and three longer (2.72 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent In3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S2- site, S2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SIn3Sn tetrahedra.},

  doi          = {10.17188/1282595},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282595

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