Materials Data on TiAlV2 by Materials Project

Abstract

TiV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent V, and two equivalent Al atoms. All Ti–Ti bond lengths are 2.69 Å. Both Ti–V bond lengths are 2.67 Å. Both Ti–Al bond lengths are 2.83 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Ti and six V atoms. There are two shorter (2.55 Å) and four longer (2.69 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 2.69 Å. Both V–Al bond lengths are 2.67 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Ti, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.69 Å.