Materials Data on In3SnI5 by Materials Project

doi:10.17188/1202951

Title: Materials Data on In3SnI5 by Materials Project

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Abstract

In3SnI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.36 Å) and two longer (3.54 Å) In–I bond lengths. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of In–I bond distances ranging from 3.40–3.76 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) In–I bond lengths. In the fourth In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.51–3.73 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-28871

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; In3SnI5; I-In-Sn

OSTI Identifier:: 1202951

DOI:: https://doi.org/10.17188/1202951

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                    The Materials Project. Materials Data on In3SnI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202951.

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                    The Materials Project. Materials Data on In3SnI5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202951

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                    The Materials Project. 2020.  
"Materials Data on In3SnI5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202951.  https://www.osti.gov/servlets/purl/1202951. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1202951,

  title        = {Materials Data on In3SnI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In3SnI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.36 Å) and two longer (3.54 Å) In–I bond lengths. In the second In1+ site, In1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of In–I bond distances ranging from 3.40–3.76 Å. In the third In1+ site, In1+ is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.46 Å) and two longer (3.53 Å) In–I bond lengths. In the fourth In1+ site, In1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of In–I bond distances ranging from 3.51–3.73 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.08–3.41 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five In1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two In1+ and one Sn2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two In1+ and two equivalent Sn2+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four In1+ and one Sn2+ atom.},

  doi          = {10.17188/1202951},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1202951

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