Materials Data on TlBiSe2 by Materials Project

Abstract

TlBiSe2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with four equivalent TlSe6 octahedra, and edges with eight equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Tl–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with eight equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.06 Å) and four longer (3.08 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Tl1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Bi3+ atoms to form SeTl4Bi2 octahedra that share corners with six equivalent SeTl4Bi2 octahedra and edges with twelve SeTl2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.