Materials Data on TlBiTeSe by Materials Project

Abstract

TlBiTeSe is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form TlTe2Se4 octahedra that share corners with six equivalent TlTe2Se4 octahedra, edges with four equivalent TlTe2Se4 octahedra, and edges with eight equivalent BiTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Tl–Te bond lengths are 3.11 Å. All Tl–Se bond lengths are 3.19 Å. Bi3+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form BiTe4Se2 octahedra that share corners with six equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight equivalent TlTe2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.19 Å. Both Bi–Se bond lengths are 3.11 Å. Te2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form TeTl2Bi4 octahedra that share corners with six equivalent TeTl2Bi4 octahedra, edges with four equivalent TeTl2Bi4 octahedra, and edges with eight equivalent SeTl4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. Se2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form SeTl4Bi2 octahedra that share corners with six equivalent SeTl4Bi2 octahedra, edges with four equivalent SeTl4Bi2 octahedra, and edges with eight equivalent TeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.