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DOE OSTI · 1316940

Materials Data on YReN3 by Materials Project

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Abstract

YReN3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.36–2.66 Å. Re6+ is bonded to six N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Re–N bond distances ranging from 1.98–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms. In the second N3- site, N3- is bonded to two equivalent Y3+ and two equivalent Re6+ atoms to form distorted corner-sharing NY2Re2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureN-Re-YYReN3

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2020-05-02. Materials Data on YReN3 by Materials Project. https://doi.org/10.17188/1316940

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