Materials Data on V3AsN by Materials Project

Abstract

V3AsN 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 distorted bent 150 degrees geometry to two equivalent As3- and two equivalent N3- atoms. Both V–As bond lengths are 2.56 Å. Both V–N bond lengths are 1.94 Å. In the second V2+ site, V2+ is bonded in a distorted water-like geometry to three equivalent As3- and two equivalent N3- atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) V–As bond lengths. Both V–N bond lengths are 2.04 Å. As3- 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 27°.