Materials Data on Ba3(AlSi)2 by Materials Project

doi:10.17188/1313348

Title: Materials Data on Ba3(AlSi)2 by Materials Project

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Abstract

Ba3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of face and edge-sharing BaAl8Si4 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.71 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ba–Al bond lengths are 3.52 Å. There are four shorter (3.51 Å) and one longer (3.66 Å) Ba–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.61 Å. Both Al–Si bond lengths are 2.56 Å. Si is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-9578

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; Ba3(AlSi)2; Al-Ba-Si

OSTI Identifier:: 1313348

DOI:: https://doi.org/10.17188/1313348

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                    The Materials Project. Materials Data on Ba3(AlSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313348.

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                    The Materials Project. Materials Data on Ba3(AlSi)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313348

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                    The Materials Project. 2020.  
"Materials Data on Ba3(AlSi)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313348.  https://www.osti.gov/servlets/purl/1313348. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1313348,

  title        = {Materials Data on Ba3(AlSi)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of face and edge-sharing BaAl8Si4 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.71 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ba–Al bond lengths are 3.52 Å. There are four shorter (3.51 Å) and one longer (3.66 Å) Ba–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.61 Å. Both Al–Si bond lengths are 2.56 Å. Si is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.},

  doi          = {10.17188/1313348},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1313348

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