Materials Data on TaMo2C3 by Materials Project

Abstract

TaMo2C3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.21 Å. Mo+4.50+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent TaC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent TaC6 octahedra, and edges with nine equivalent MoC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.19 Å) and three longer (2.22 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+4.50+ atoms to form CMo6 octahedra that share corners with six equivalent CTa3Mo3 octahedra and edges with twelve CMo6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to three equivalent Ta3+ and three equivalent Mo+4.50+ atoms to form a mixture of corner and edge-sharing CTa3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.