Materials Data on Sb2TeSe2 by Materials Project

Abstract

Sb2Se2Te is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.84 Å) and three longer (3.02 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 2.99 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Se2- atoms. All Te–Se bond lengths are 4.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms.