Materials Data on TiVAs2 by Materials Project

Abstract

TiVAs2 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 VAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent VAs6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–As bond lengths are 2.59 Å. V2+ is bonded to six equivalent As3- atoms to form VAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent VAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 47°. All V–As bond lengths are 2.54 Å. As3- is bonded to three equivalent Ti4+ and three equivalent V2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3V3 pentagonal pyramids.