Materials Data on Bi3Te2S by Materials Project

Abstract

Bi3Te2S crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two Bi3Te2S sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form distorted BiTe3S3 octahedra that share corners with three equivalent BiTe6 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.31 Å. All Bi–S bond lengths are 2.81 Å. In the second Bi2+ site, Bi2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. In the third Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Bi2+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. S2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi2+ atoms.