Materials Data on TmMoC2 by Materials Project

Abstract

TmMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to seven C4- atoms to form distorted TmC7 pentagonal bipyramids that share corners with four equivalent TmC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent TmC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent TmC7 pentagonal bipyramids. There are a spread of Tm–C bond distances ranging from 2.42–2.55 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent TmC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent TmC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.01–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tm3+ and two equivalent Mo5+ atoms to form a mixture of edge, corner, and face-sharing CTm4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Tm3+ and three equivalent Mo5+ atoms to form a mixture of edge, corner, and face-sharing CTm3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.