Materials Data on Bi4Te3 by Materials Project
Bi4Te3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.66 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Bi+1.50+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.50+ atoms to form a mixture of distorted edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°.