TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form a mixture of corner, edge, and face-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Ti(1) atoms to form a mixture of corner and edge-sharing AsTi6 octahedra. In the second As site, As(2) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.
TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to three equivalent As(1) and three equivalent As(2) atoms to form a mixture of corner, edge, and face-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles range from 0-47°. All Ti(1)-As(1) bond lengths are 2.54 Å. All Ti(1)-As(2) bond lengths are 2.64 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded to six equivalent Ti(1) atoms to form a mixture of corner and edge-sharing AsTi6 octahedra. In the second As site, As(2) is bonded to six equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.