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 edge and corner-sharing TlSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. Both Tl–Sb bond lengths are 3.01 Å. There are a spread of Tl–Se bond distances ranging from 2.99–3.17 Å. Sb3+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four equivalent Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.77–3.43 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to four equivalent Sb3+ atoms.