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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaWC2 by Materials Project

TaWC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent WC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.23 Å. W3+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All W–C bond lengths are 2.21 Å. 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 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4WC5 by Materials Project

Ta4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form TaC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.23 Å) and three longer (2.25 Å) Ta–C bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. W2+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All W–C bond lengths are 2.21 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six equivalent Ta+4.50+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Ta+4.50+ and three equivalent W2+ atoms to form a mixture of corner and edge-sharing CTa3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗