Materials Data on V(ZnN)2 by Materials Project

Abstract

V(ZnN)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.79–1.99 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five N3- atoms to form distorted ZnN5 square pyramids that share corners with two equivalent ZnN5 square pyramids, corners with two equivalent ZnN4 trigonal pyramids, edges with three equivalent ZnN5 square pyramids, and edges with four equivalent ZnN4 trigonal pyramids. There are a spread of Zn–N bond distances ranging from 2.08–2.57 Å. In the second Zn2+ site, Zn2+ is bonded to four N3- atoms to form ZnN4 trigonal pyramids that share corners with two equivalent ZnN5 square pyramids, corners with two equivalent ZnN4 trigonal pyramids, edges with four equivalent ZnN5 square pyramids, and an edgeedge with one ZnN4 trigonal pyramid. There are a spread of Zn–N bond distances ranging from 2.12–2.31 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one V2+ and five Zn2+ atoms to form a mixture of distorted corner and edge-sharing NVZn5 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. In the second N3- site, N3- is bonded to two equivalent V2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NV2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 15–21°.