Materials Data on AlV4N3 by Materials Project

Abstract

V4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six N atoms to form a mixture of distorted edge and corner-sharing VN6 pentagonal pyramids. There are three shorter (2.06 Å) and three longer (2.07 Å) V–N bond lengths. In the second V site, V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All V–Al bond lengths are 2.68 Å. All V–N bond lengths are 2.03 Å. Al is bonded to six equivalent V and six equivalent Al atoms to form AlAl6V6 cuboctahedra that share corners with six equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with six equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and faces with six equivalent AlAl6V6 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. All Al–Al bond lengths are 2.80 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent V atoms to form a mixture of edge, face, and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six V atoms to form NV6 octahedra that share corners with three equivalent AlAl6V6 cuboctahedra, corners with six equivalent NV6 octahedra, edges with three equivalent AlAl6V6 cuboctahedra, edges with six equivalent NV6 octahedra, and a faceface with one NV6 octahedra. The corner-sharing octahedral tilt angles are 46°.