Materials Data on TaTiWC3 by Materials Project

Abstract

TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent TaC6 octahedra, edges with three equivalent WC6 octahedra, and edges with six equivalent TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.20 Å) Ti–C bond lengths. Ta5+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent TiC6 octahedra, edges with three equivalent WC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.20 Å) and three longer (2.24 Å) Ta–C bond lengths. W3+ is bonded to six C4- atoms to form WC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent TaC6 octahedra, edges with three equivalent TiC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.18 Å) and three longer (2.20 Å) W–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W3+ atoms to form CTi3W3 octahedra that share corners with six CTa3W3 octahedra and edges with twelve CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to three equivalent Ta5+ and three equivalent W3+ atoms to form a mixture of edge and corner-sharing CTa3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent Ta5+ atoms to form a mixture of edge and corner-sharing CTa3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.