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DOE OSTI · 1307910

Materials Data on V5P3N by Materials Project

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Abstract

V5P3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 7-coordinate geometry to five equivalent P3- and two equivalent N3- atoms. There are a spread of V–P bond distances ranging from 2.41–2.83 Å. Both V–N bond lengths are 2.04 Å. In the second V+2.40+ site, V+2.40+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing VP6 octahedra. The corner-sharing octahedral tilt angles are 31°. All V–P bond lengths are 2.44 Å. P3- is bonded in a 9-coordinate geometry to nine V+2.40+ atoms. N3- is bonded to six equivalent V+2.40+ atoms to form face-sharing NV6 octahedra.

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36 MATERIALS SCIENCEcrystal structureN-P-VV5P3N

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2020-07-15. Materials Data on V5P3N by Materials Project. https://doi.org/10.17188/1307910

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