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DOE OSTI2020

Materials Data on Ti3AlN by Materials Project

Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Ti–Al bond lengths are 2.92 Å. Both Ti–N bond lengths are 2.06 Å. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent AlTi12 cuboctahedra, faces with six equivalent AlTi12 cuboctahedra, and faces with eight equivalent NTi6 octahedra. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and faces with eight equivalent AlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2AlN by Materials Project

Ti2AlN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.09 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 3.00 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4AlN3 by Materials Project

Ti4AlN3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six N atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.11 Å) and three longer (2.14 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.83 Å. All Ti–N bond lengths are 2.07 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.99 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ti atoms to form NTi6 octahedra that share corners with three equivalent AlTi6Al6 cuboctahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent AlTi6Al6 cuboctahedra, and edges with nine NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N site, N is bonded to six equivalent Ti atoms to form a mixture of edge and corner-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗