Materials Data on TmBiTe3 by Materials Project

Abstract

TmBiTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TmBiTe3 sheets oriented in the (0, 0, 1) direction. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent TmTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.99 Å) and three longer (3.17 Å) Tm–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent TmTe6 octahedra, edges with three equivalent TmTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (3.06 Å) and three longer (3.35 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Tm3+ and three equivalent Bi3+ atoms to form distorted edge-sharing TeTm3Bi3 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Tm3+ atoms.