Materials Data on Ba8Si43Ni3 by Materials Project

doi:10.17188/1738001

Title: Materials Data on Ba8Si43Ni3 by Materials Project

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Abstract

Ba8Ni3Si43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. Ni+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Ni–Si bond lengths are 2.26 Å. There are nine inequivalent Si+0.47- sites. In the first Si+0.47- site, Si+0.47- is bonded to four Ba2+ and four Si+0.47- atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. There are two shorter (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si+0.47-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1228480

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; Ba8Si43Ni3; Ba-Ni-Si

OSTI Identifier:: 1738001

DOI:: https://doi.org/10.17188/1738001

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                    The Materials Project. Materials Data on Ba8Si43Ni3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738001.

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                    The Materials Project. Materials Data on Ba8Si43Ni3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738001

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                    The Materials Project. 2020.  
"Materials Data on Ba8Si43Ni3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738001.  https://www.osti.gov/servlets/purl/1738001. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1738001,

  title        = {Materials Data on Ba8Si43Ni3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba8Ni3Si43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to twenty Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.24–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten Si+0.47- atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.74 Å. Ni+1.33+ is bonded in a tetrahedral geometry to four Si+0.47- atoms. All Ni–Si bond lengths are 2.26 Å. There are nine inequivalent Si+0.47- sites. In the first Si+0.47- site, Si+0.47- is bonded to four Ba2+ and four Si+0.47- atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Si–Si bond lengths. In the second Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. There are two shorter (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are two shorter (2.41 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fourth Si+0.47- site, Si+0.47- is bonded in a 7-coordinate geometry to three Ba2+ and four Si+0.47- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fifth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to three Ba2+, one Ni+1.33+, and three Si+0.47- atoms. Both Si–Si bond lengths are 2.43 Å. In the sixth Si+0.47- site, Si+0.47- is bonded in a distorted body-centered cubic geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.37 Å. In the seventh Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.36 Å. In the eighth Si+0.47- site, Si+0.47- is bonded in a 5-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.35 Å. In the ninth Si+0.47- site, Si+0.47- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.47- atoms. The Si–Si bond length is 2.36 Å.},

  doi          = {10.17188/1738001},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1738001

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