Materials Data on NbAlVC by Materials Project

Abstract

NbVAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.87 Å. All Nb–C bond lengths are 2.17 Å. V is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All V–Al bond lengths are 2.76 Å. All V–C bond lengths are 2.05 Å. Al is bonded to three equivalent Nb, three equivalent V, and six equivalent Al atoms to form distorted AlNb3Al6V3 cuboctahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, corners with six CNb6 octahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, edges with six CNb6 octahedra, and faces with six equivalent AlNb3Al6V3 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 3.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form CV6 octahedra that share corners with six equivalent AlNb3Al6V3 cuboctahedra, edges with six equivalent AlNb3Al6V3 cuboctahedra, and edges with six equivalent CV6 octahedra.