Materials Data on Ba3(PS4)2 by Materials Project

doi:10.17188/1272072

Title: Materials Data on Ba3(PS4)2 by Materials Project

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Abstract

Ba3(PS4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six S2- atoms. All Ba–S bond lengths are 3.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.02 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-561443

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(PS4)2; Ba-P-S

OSTI Identifier:: 1272072

DOI:: https://doi.org/10.17188/1272072

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                    The Materials Project. Materials Data on Ba3(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272072.

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                    The Materials Project. Materials Data on Ba3(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272072

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                    The Materials Project. 2020.  
"Materials Data on Ba3(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272072.  https://www.osti.gov/servlets/purl/1272072. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1272072,

  title        = {Materials Data on Ba3(PS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3(PS4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six S2- atoms. All Ba–S bond lengths are 3.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.02 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.},

  doi          = {10.17188/1272072},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272072

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