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Materials Data on V5P3N by Materials Project

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.

36 MATERIALS SCIENCE↗

Materials Data on V3PN by Materials Project

NV3P crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to two equivalent P3- and two equivalent N3- atoms. Both V–P bond lengths are 2.36 Å. Both V–N bond lengths are 1.95 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three equivalent P3- and two equivalent N3- atoms. There are two shorter (2.42 Å) and one longer (2.48 Å) V–P bond lengths. Both V–N bond lengths are 2.06 Å. P3- is bonded in a 8-coordinate geometry to eight V2+ atoms. N3- is bonded to six V2+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗