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DOE OSTI · 1701502

Materials Data on Na2ReO3 by Materials Project

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Abstract

Na2ReO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. All Na–O bond lengths are 2.47 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing NaO6 octahedra. All Na–O bond lengths are 2.46 Å. Re4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Re–O bond lengths are 1.84 Å. O2- is bonded in a 5-coordinate geometry to four Na1+ and one Re4+ atom.

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36 MATERIALS SCIENCEcrystal structureNa-O-ReNa2ReO3

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2020-05-09. Materials Data on Na2ReO3 by Materials Project. https://doi.org/10.17188/1701502

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