DOI: 10.17188/1674758
title: Materials Data on Bi2Sb2(TeSe)3 by Materials Project

description: Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.