Materials Data on NaBPt3 by Materials Project

doi:10.17188/1202708

Title: Materials Data on NaBPt3 by Materials Project

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Abstract

NaPt3B crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Na ribbon oriented in the (0, 0, 1) direction and one Pt3B sheet oriented in the (0, 0, 1) direction. In the Na ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent Na1+ atoms. Both Na–Na bond lengths are 2.79 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent Na1+ atoms. In the Pt3B sheet, Pt+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. Both Pt–B bond lengths are 2.16 Å. B3- is bonded to six equivalent Pt+0.67+ atoms to form distorted edge-sharing BPt6 pentagonal pyramids.

Authors:: The Materials Project

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

Other Number(s):: mp-28614

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; NaBPt3; B-Na-Pt

OSTI Identifier:: 1202708

DOI:: https://doi.org/10.17188/1202708

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                    The Materials Project. Materials Data on NaBPt3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202708.

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                    The Materials Project. Materials Data on NaBPt3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202708

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                    The Materials Project. 2020.  
"Materials Data on NaBPt3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202708.  https://www.osti.gov/servlets/purl/1202708. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1202708,

  title        = {Materials Data on NaBPt3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPt3B crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Na ribbon oriented in the (0, 0, 1) direction and one Pt3B sheet oriented in the (0, 0, 1) direction. In the Na ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent Na1+ atoms. Both Na–Na bond lengths are 2.79 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent Na1+ atoms. In the Pt3B sheet, Pt+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. Both Pt–B bond lengths are 2.16 Å. B3- is bonded to six equivalent Pt+0.67+ atoms to form distorted edge-sharing BPt6 pentagonal pyramids.},

  doi          = {10.17188/1202708},

  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/10.17188/1202708

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