Materials Data on Ba(AlSi)2 by Materials Project

doi:10.17188/1267431

Title: Materials Data on Ba(AlSi)2 by Materials Project

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Abstract

BaAl2Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.62 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.52–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Al3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Al3+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-5506

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; Ba(AlSi)2; Al-Ba-Si

OSTI Identifier:: 1267431

DOI:: https://doi.org/10.17188/1267431

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                    The Materials Project. Materials Data on Ba(AlSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267431.

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                    The Materials Project. Materials Data on Ba(AlSi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267431

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                    The Materials Project. 2020.  
"Materials Data on Ba(AlSi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267431.  https://www.osti.gov/servlets/purl/1267431. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1267431,

  title        = {Materials Data on Ba(AlSi)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAl2Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.62 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.52–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Al3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Al3+ atoms.},

  doi          = {10.17188/1267431},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267431

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Materials Data on Ba(AlSi)2 by Materials Project

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