Materials Data on Ba2SiSe4 by Materials Project

doi:10.17188/1190685

Title: Materials Data on Ba2SiSe4 by Materials Project

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Abstract

Ba2SiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.87 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-14447

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; Ba2SiSe4; Ba-Se-Si

OSTI Identifier:: 1190685

DOI:: https://doi.org/10.17188/1190685

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                    The Materials Project. Materials Data on Ba2SiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190685.

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                    The Materials Project. Materials Data on Ba2SiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190685

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                    The Materials Project. 2020.  
"Materials Data on Ba2SiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190685.  https://www.osti.gov/servlets/purl/1190685. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1190685,

  title        = {Materials Data on Ba2SiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2SiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.87 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.},

  doi          = {10.17188/1190685},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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