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Materials Data on Ti3WC4 by Materials Project

Ti3WC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗

Materials Data on Ti4WC5 by Materials Project

Ti4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six C4- atoms to form TiC6 octahedra that share corners with three equivalent TiC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.16 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti4+ site, Ti4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.17 Å) and three longer (2.18 Å) Ti–C bond lengths. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ti4+ atoms to form a mixture of corner and edge-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of corner and edge-sharing CTi3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗

Materials Data on TiWC2 by Materials Project

WTiC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–C bond lengths are 2.17 Å. W4+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–C bond lengths are 2.18 Å. C4- is bonded to three equivalent Ti4+ and three equivalent W4+ atoms to form a mixture of edge and corner-sharing CTi3W3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗