Materials Data on Ti3NbAl2 by Materials Project
Ti3NbAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Nb, and five equivalent Al atoms. All Ti–Ti bond lengths are 3.08 Å. All Ti–Nb bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.67–2.79 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Ti, two equivalent Nb, and six equivalent Al atoms. Both Ti–Nb bond lengths are 2.75 Å. All Ti–Al bond lengths are 2.93 Å. Nb is bonded in a 8-coordinate geometry to eight Ti and six equivalent Al atoms. All Nb–Al bond lengths are 3.05 Å. Al is bonded in a 11-coordinate geometry to eight Ti and three equivalent Nb atoms.