Materials Data on BiSbTe2 by Materials Project

Abstract

SbBiSbTe3Bi2SbTe3 is MAX Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one antimony molecule; one Bi2SbTe3 sheet oriented in the (0, 0, 1) direction; and one BiSbTe3 sheet oriented in the (0, 0, 1) direction. In the Bi2SbTe3 sheet, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.07 Å) and three longer (3.33 Å) Bi–Te bond lengths. In the second Bi1+ site, Bi1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.75 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi1+ and three equivalent Sb3+ atoms. In the BiSbTe3 sheet, Bi1+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent BiTe6 octahedra, and a faceface with one SbTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.08 Å) and three longer (3.30 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent SbTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (3.04 Å) and three longer (3.25 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Bi1+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeBi3Sb3 pentagonal pyramids. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi1+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms.