Materials Data on Tm2Mo2C3 by Materials Project

Tm2Mo2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded to five C4- atoms to form distorted TmC5 square pyramids that share corners with two equivalent TmC5 square pyramids, corners with seven equivalent MoC4 trigonal pyramids, edges with five equivalent TmC5 square pyramids, and edges with three equivalent MoC4 trigonal pyramids. There are a spread of Tm–C bond distances ranging from 2.39–2.55 Å. Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with seven equivalent TmC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, edges with three equivalent TmC5 square pyramids, and edges with two equivalent MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.04–2.13 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Mo3+ atoms to form CTm4Mo2 octahedra that share corners with twelve equivalent CTm3Mo3 octahedra, edges with two equivalent CTm4Mo2 octahedra, and faces with two equivalent CTm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. In the second C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent Mo3+ atoms to form CTm3Mo3 octahedra that share corners with six equivalent CTm4Mo2 octahedra, edges with six equivalent CTm3Mo3 octahedra, and a faceface with one CTm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°.