Materials Data on NbAlV2 by Materials Project

Abstract

NbV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Nb, two equivalent V, and two equivalent Al atoms. All Nb–Nb bond lengths are 2.73 Å. Both Nb–V bond lengths are 2.81 Å. Both Nb–Al bond lengths are 2.84 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Nb and six V atoms. There are two shorter (2.49 Å) and four longer (2.73 Å) V–V bond lengths. In the second V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.73 Å. Both V–Al bond lengths are 2.65 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Nb, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.73 Å.