Materials Data on Ba6Si25 by Materials Project

doi:10.17188/1191560

Title: Materials Data on Ba6Si25 by Materials Project

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Abstract

Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å)more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-16094

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; Ba6Si25; Ba-Si

OSTI Identifier:: 1191560

DOI:: https://doi.org/10.17188/1191560

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                    The Materials Project. Materials Data on Ba6Si25 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191560.

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                    The Materials Project. Materials Data on Ba6Si25 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191560

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                    The Materials Project. 2020.  
"Materials Data on Ba6Si25 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191560.  https://www.osti.gov/servlets/purl/1191560. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1191560,

  title        = {Materials Data on Ba6Si25 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å) Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.},

  doi          = {10.17188/1191560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191560

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