Materials Data on Ti3Al2NiN by Materials Project

Abstract

Ti3NiAl2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a bent 150 degrees geometry to two equivalent Ni, four equivalent Al, and two equivalent N atoms. Both Ti–Ni bond lengths are 2.95 Å. There are two shorter (2.70 Å) and two longer (2.95 Å) Ti–Al bond lengths. Both Ti–N bond lengths are 2.12 Å. Ni is bonded to six equivalent Ti and six equivalent Al atoms to form distorted NiTi6Al6 cuboctahedra that share edges with six equivalent NTi6 octahedra and faces with six equivalent NiTi6Al6 cuboctahedra. All Ni–Al bond lengths are 2.46 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ti, three equivalent Ni, and three equivalent Al atoms. All Al–Al bond lengths are 2.66 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and edges with six equivalent NiTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.