Materials Data on AlBiBr6 by Materials Project

doi:10.17188/1205545

Title: Materials Data on AlBiBr6 by Materials Project

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Abstract

AlBiBr6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlBiBr6 sheet oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Al–Br bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.61–3.56 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-31268

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; AlBiBr6; Al-Bi-Br

OSTI Identifier:: 1205545

DOI:: https://doi.org/10.17188/1205545

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                    The Materials Project. Materials Data on AlBiBr6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205545.

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                    The Materials Project. Materials Data on AlBiBr6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205545

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                    The Materials Project. 2020.  
"Materials Data on AlBiBr6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205545.  https://www.osti.gov/servlets/purl/1205545. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1205545,

  title        = {Materials Data on AlBiBr6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlBiBr6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AlBiBr6 sheet oriented in the (0, 1, 0) direction. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.31 Å) and two longer (2.36 Å) Al–Br bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.61–3.56 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Bi3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted water-like geometry to one Al3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1205545},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1205545

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