Materials Data on Al3Bi5I12 by Materials Project

doi:10.17188/1280533

Title: Materials Data on Al3Bi5I12 by Materials Project

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Abstract

Al3Bi5I12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Bi5I12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to four Bi and one I atom. There are a spread of Bi–Bi bond distances ranging from 3.05–3.43 Å. The Bi–I bond length is 3.68 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Bi and two equivalent I atoms. The Bi–Bi bond length is 3.16 Å. Both Bi–I bond lengths are 3.69 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometrymore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-645326

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; Al3Bi5I12; Al-Bi-I

OSTI Identifier:: 1280533

DOI:: https://doi.org/10.17188/1280533

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                    The Materials Project. Materials Data on Al3Bi5I12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280533.

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                    The Materials Project. Materials Data on Al3Bi5I12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280533

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                    The Materials Project. 2020.  
"Materials Data on Al3Bi5I12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280533.  https://www.osti.gov/servlets/purl/1280533. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1280533,

  title        = {Materials Data on Al3Bi5I12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al3Bi5I12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Bi5I12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to four Bi and one I atom. There are a spread of Bi–Bi bond distances ranging from 3.05–3.43 Å. The Bi–I bond length is 3.68 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Bi and two equivalent I atoms. The Bi–Bi bond length is 3.16 Å. Both Bi–I bond lengths are 3.69 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three I atoms. All Bi–I bond lengths are 3.57 Å. There are seven inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Al atom. In the second I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the third I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the fourth I site, I is bonded in a single-bond geometry to one Al atom. In the fifth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the sixth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the seventh I site, I is bonded in a single-bond geometry to one Al atom.},

  doi          = {10.17188/1280533},

  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/10.17188/1280533

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