Materials Data on Ti3MoAs4 by Materials Project

Abstract

Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent As3- atoms to form a mixture of edge, face, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–As bond lengths are 2.58 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with six equivalent TiAs6 octahedra, corners with six equivalent MoAs6 octahedra, edges with six equivalent TiAs6 octahedra, a faceface with one TiAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–As bond lengths. Mo2+ is bonded to six equivalent As3- atoms to form MoAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent MoAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mo–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Ti+3.33+ and three equivalent Mo2+ atoms. In the second As3- site, As3- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.