Materials Data on BiTeBr by Materials Project
BiTeBr crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Te2- and three equivalent Br1- atoms to form BiTe3Br3 octahedra that share corners with three equivalent TeBi3Br3 octahedra, edges with three equivalent TeBi3Br3 octahedra, and edges with six equivalent BiTe3Br3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Bi–Te bond lengths are 3.06 Å. All Bi–Br bond lengths are 3.12 Å. Te2- is bonded to three equivalent Bi3+ and three equivalent Br1- atoms to form distorted TeBi3Br3 octahedra that share corners with three equivalent BiTe3Br3 octahedra, edges with three equivalent BiTe3Br3 octahedra, and edges with six equivalent TeBi3Br3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–Br bond lengths are 4.17 Å. Br1- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.