Materials Data on InGaBr4 by Materials Project

doi:10.17188/1265025

Title: Materials Data on InGaBr4 by Materials Project

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Abstract

InGaBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two InGaBr4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.42 Å) and two longer (3.46 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.34 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom.

Publication Date:: 2020-07-18

Other Number(s):: mp-541283

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-Ga-In; InGaBr4; crystal structure

OSTI Identifier:: 1265025

DOI:: https://doi.org/10.17188/1265025

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                    Materials Data on InGaBr4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1265025.

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                    Materials Data on InGaBr4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265025

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                    2020.  
"Materials Data on InGaBr4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265025.  https://www.osti.gov/servlets/purl/1265025. Pub date:Sat Jul 18 04:00:00 UTC 2020

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@article{osti_1265025,

  title        = {Materials Data on InGaBr4 by Materials Project},

  
  abstractNote = {InGaBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two InGaBr4 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (3.42 Å) and two longer (3.46 Å) In–Br bond lengths. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.34 Å. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Ga–Br bond distances ranging from 2.35–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In1+ and one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one In1+ and one Ga3+ atom.},

  doi          = {10.17188/1265025},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1265025

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