Materials Data on Ga3Bi5Cl12 by Materials Project

doi:10.17188/1275298

Title: Materials Data on Ga3Bi5Cl12 by Materials Project

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Abstract

(Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-569854

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; Ga3Bi5Cl12; Bi-Cl-Ga

OSTI Identifier:: 1275298

DOI:: https://doi.org/10.17188/1275298

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                    The Materials Project. Materials Data on Ga3Bi5Cl12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275298.

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                    The Materials Project. Materials Data on Ga3Bi5Cl12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275298

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                    The Materials Project. 2020.  
"Materials Data on Ga3Bi5Cl12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275298.  https://www.osti.gov/servlets/purl/1275298. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1275298,

  title        = {Materials Data on Ga3Bi5Cl12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Bi)3Ga3(BiCl6)2 is Iron carbide-derived structured and crystallizes in the trigonal R3c space group. The structure is two-dimensional and consists of eighteen bismuth molecules and six Ga3(BiCl6)2 sheets oriented in the (0, 0, 1) direction. In each Ga3(BiCl6)2 sheet, Ga+2.33+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.40 Å. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 3.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ and one Bi1+ atom.},

  doi          = {10.17188/1275298},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275298

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