Materials Data on SbTe by Materials Project

Abstract

SbTe crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sb sheet oriented in the (0, 0, 1) direction and two Sb2Te3 sheets oriented in the (0, 0, 1) direction. In the Sb sheet, Sb is bonded in a 3-coordinate geometry to three equivalent Sb atoms. All Sb–Sb bond lengths are 2.95 Å. In each Sb2Te3 sheet, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb site, Sb is bonded to six Te atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three equivalent Sb atoms. In the second Te site, Te is bonded to six Sb atoms to form edge-sharing TeSb6 octahedra. In the third Te site, Te is bonded in a 3-coordinate geometry to three equivalent Sb atoms.