Materials Data on In4Br7 by Materials Project

doi:10.17188/1274645

Title: Materials Data on In4Br7 by Materials Project

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Abstract

In4Br7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent In+1.75+ sites. In the first In+1.75+ site, In+1.75+ is bonded in a 3-coordinate geometry to three equivalent Br1- atoms. All In–Br bond lengths are 3.26 Å. In the second In+1.75+ site, In+1.75+ is bonded in a tetrahedral geometry to four Br1- atoms. All In–Br bond lengths are 2.54 Å. In the third In+1.75+ site, In+1.75+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.25 Å) and one longer (3.42 Å) In–Br bond lengths. In the fourth In+1.75+ site, In+1.75+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.72 Å. In the fifth In+1.75+ site, In+1.75+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All In–Br bond lengths are 3.54 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two In+1.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.75+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to two In+1.75+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-568692

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; In4Br7; Br-In

OSTI Identifier:: 1274645

DOI:: https://doi.org/10.17188/1274645

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                    The Materials Project. Materials Data on In4Br7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274645.

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                    The Materials Project. Materials Data on In4Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274645

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                    The Materials Project. 2020.  
"Materials Data on In4Br7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274645.  https://www.osti.gov/servlets/purl/1274645. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1274645,

  title        = {Materials Data on In4Br7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In4Br7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent In+1.75+ sites. In the first In+1.75+ site, In+1.75+ is bonded in a 3-coordinate geometry to three equivalent Br1- atoms. All In–Br bond lengths are 3.26 Å. In the second In+1.75+ site, In+1.75+ is bonded in a tetrahedral geometry to four Br1- atoms. All In–Br bond lengths are 2.54 Å. In the third In+1.75+ site, In+1.75+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are three shorter (3.25 Å) and one longer (3.42 Å) In–Br bond lengths. In the fourth In+1.75+ site, In+1.75+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All In–Br bond lengths are 2.72 Å. In the fifth In+1.75+ site, In+1.75+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All In–Br bond lengths are 3.54 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to two In+1.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three In+1.75+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to two In+1.75+ atoms.},

  doi          = {10.17188/1274645},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274645

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