Materials Data on Nb2VSe4 by Materials Project
Nb2VSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nb2+ is bonded to six Se2- atoms to form distorted NbSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent NbSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Nb–Se bond distances ranging from 2.58–2.87 Å. V4+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent NbSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.56 Å) and four longer (2.63 Å) V–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 Nb2+ and one V4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Nb2+ and two equivalent V4+ atoms.