Materials Data on V3As2 by Materials Project

Abstract

V3As2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to five As3- atoms to form distorted VAs5 square pyramids that share corners with four equivalent VAs6 octahedra, corners with eight VAs5 square pyramids, an edgeedge with one VAs6 octahedra, edges with six VAs5 square pyramids, and a faceface with one VAs6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of V–As bond distances ranging from 2.44–2.55 Å. In the second V2+ site, V2+ is bonded to five As3- atoms to form VAs5 square pyramids that share corners with two equivalent VAs6 octahedra, corners with eight VAs5 square pyramids, edges with two equivalent VAs6 octahedra, and edges with six VAs5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–As bond distances ranging from 2.48–2.55 Å. In the third V2+ site, V2+ is bonded to six As3- atoms to form VAs6 octahedra that share corners with twelve VAs5 square pyramids, edges with two equivalent VAs6 octahedra, edges with six VAs5 square pyramids, and faces with two equivalent VAs5 square pyramids. There are two shorter (2.47 Å) and four longer (2.64 Å) V–As bond lengths. In the fourth V2+ site, V2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All V–As bond lengths are 2.55 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All V–As bond lengths are 2.72 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven V2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight V2+ atoms.