Materials Data on Bi4Se3 by Materials Project
Bi4Se3 is Calaverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi4Se3 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 Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.57 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Bi+1.50+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.50+ atoms.