TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ta(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedra are not tilted. Ta(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TaC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. W(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form WC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent Ta(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, and edges with six equivalent C(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Ta(1) and three equivalent W(1) atoms to form CTa3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(2)Ta3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with three equivalent C(2)Ta3W3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
TiTaWC3 is Caswellsilverite-derived structured and crystallizes in the trigonal P3m1 space group. Ti(1) is bonded to three equivalent C(1) and three equivalent C(3) atoms to form TiC6 octahedra that share corners with three equivalent Ta(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ti(1)C6 octahedra. The corner-sharing octahedra are not tilted. All Ti(1)-C(1) bond lengths are 2.19 Å. All Ti(1)-C(3) bond lengths are 2.20 Å. Ta(1) is bonded to three equivalent C(2) and three equivalent C(3) atoms to form TaC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent W(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent W(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All Ta(1)-C(2) bond lengths are 2.24 Å. All Ta(1)-C(3) bond lengths are 2.20 Å. W(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form WC6 octahedra that share corners with three equivalent Ti(1)C6 octahedra, corners with three equivalent Ta(1)C6 octahedra, edges with three equivalent Ti(1)C6 octahedra, edges with three equivalent Ta(1)C6 octahedra, and edges with six equivalent W(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. All W(1)-C(1) bond lengths are 2.18 Å. All W(1)-C(2) bond lengths are 2.20 Å. There are three inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Ti(1) and three equivalent W(1) atoms to form CTi3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, and edges with six equivalent C(1)Ti3W3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second C site, C(2) is bonded to three equivalent Ta(1) and three equivalent W(1) atoms to form CTa3W3 octahedra that share corners with three equivalent C(3)Ta3Ti3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(3)Ta3Ti3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(2)Ta3W3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C site, C(3) is bonded to three equivalent Ti(1) and three equivalent Ta(1) atoms to form CTa3Ti3 octahedra that share corners with three equivalent C(2)Ta3W3 octahedra, corners with three equivalent C(1)Ti3W3 octahedra, edges with three equivalent C(2)Ta3W3 octahedra, edges with three equivalent C(1)Ti3W3 octahedra, and edges with six equivalent C(3)Ta3Ti3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°.