Materials Data on TiCrAs2 by Materials Project
CrAsTiAs is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent As3- atoms to form TiAs6 octahedra that share corners with twelve equivalent CrAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.62 Å. Cr2+ is bonded to six equivalent As3- atoms to form CrAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent CrAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–As bond lengths are 2.52 Å. As3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3Cr3 pentagonal pyramids.