Materials Data on Tm5TeSe4 by Materials Project

Abstract

Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing TmTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Tm–Te bond lengths are 3.08 Å. All Tm–Se bond lengths are 2.80 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.82 Å) and three longer (2.89 Å) Tm–Se bond lengths. In the third Tm site, Tm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.85 Å. Te is bonded to six equivalent Tm atoms to form TeTm6 octahedra that share corners with six equivalent SeTm6 octahedra, edges with six equivalent TeTm6 octahedra, and edges with six equivalent SeTm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with three equivalent TeTm6 octahedra, corners with three equivalent SeTm6 octahedra, edges with three equivalent TeTm6 octahedra, and edges with nine SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.