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DOE OSTI · 1202708

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.

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36 MATERIALS SCIENCEB-Na-Ptcrystal structureNaBPt3

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2020-07-15. Materials Data on NaBPt3 by Materials Project. https://doi.org/10.17188/1202708

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36 MATERIALS SCIENCE↗