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DOE OSTI · 1312772

Materials Data on Na3As by Materials Project

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Abstract

Na3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent As3- atoms to form a mixture of edge, corner, and face-sharing NaNa4As4 tetrahedra. All Na–Na bond lengths are 3.11 Å. All Na–As bond lengths are 3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight equivalent Na1+ and six equivalent As3- atoms. All Na–As bond lengths are 3.59 Å. As3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.

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36 MATERIALS SCIENCEAs-Nacrystal structureNa3As

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2020-05-02. Materials Data on Na3As by Materials Project. https://doi.org/10.17188/1312772

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