Materials Data on TlSbSe2 by Materials Project

Abstract

TlSbSe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Sb3+ and four equivalent Se2- atoms to form a mixture of corner and edge-sharing TlSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. Both Tl–Sb bond lengths are 3.02 Å. There are a spread of Tl–Se bond distances ranging from 2.95–3.32 Å. Sb3+ is bonded to two equivalent Tl1+ and three equivalent Se2- atoms to form distorted SbTl2Se3 square pyramids that share corners with two equivalent SeTl4Se2 octahedra, corners with eight equivalent SbTl2Se3 square pyramids, and edges with six equivalent SeTl4Se2 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Sb–Se bond distances ranging from 2.73–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Se2- atoms to form distorted SeTl4Se2 octahedra that share corners with six equivalent SeTl4Se2 octahedra, corners with two equivalent SbTl2Se3 square pyramids, edges with four equivalent SeTl4Se2 octahedra, and edges with six equivalent SbTl2Se3 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. Both Se–Se bond lengths are 3.02 Å. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and two equivalent Se2- atoms.