Materials Data on Ba4SiP4 by Materials Project

doi:10.17188/1190560

Title: Materials Data on Ba4SiP4 by Materials Project

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Abstract

Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+more » and one Si4- atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-14214

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; Ba4SiP4; Ba-P-Si

OSTI Identifier:: 1190560

DOI:: https://doi.org/10.17188/1190560

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                    The Materials Project. Materials Data on Ba4SiP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190560.

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                    The Materials Project. Materials Data on Ba4SiP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190560

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                    The Materials Project. 2020.  
"Materials Data on Ba4SiP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190560.  https://www.osti.gov/servlets/purl/1190560. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1190560,

  title        = {Materials Data on Ba4SiP4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.31 Å. There are a spread of Ba–P bond distances ranging from 3.32–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Ba–Si bond length is 3.32 Å. There are three shorter (3.35 Å) and three longer (3.36 Å) Ba–P bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Ba2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4- atom.},

  doi          = {10.17188/1190560},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1190560

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