Materials Data on V2NiSe4 by Materials Project

Abstract

V2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of V–Se bond distances ranging from 2.43–2.71 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.