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DOE OSTI · 1744385

Materials Data on CuPN2 by Materials Project

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Abstract

CuPN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent N3- atoms to form distorted CuN4 tetrahedra that share corners with four equivalent CuN4 tetrahedra and corners with eight equivalent PN4 tetrahedra. All Cu–N bond lengths are 2.11 Å. P5+ is bonded to four equivalent N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN4 tetrahedra and corners with eight equivalent CuN4 tetrahedra. All P–N bond lengths are 1.66 Å. N3- is bonded to two equivalent Cu1+ and two equivalent P5+ atoms to form distorted corner-sharing NCu2P2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureCu-N-PCuPN2

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2020-05-02. Materials Data on CuPN2 by Materials Project. https://doi.org/10.17188/1744385

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