Materials Data on TlAgSe2 by Materials Project

Abstract

AgTlSe2 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to one Tl3+ and four Se2- atoms. The Ag–Tl bond length is 3.05 Å. There are two shorter (2.61 Å) and two longer (2.62 Å) Ag–Se bond lengths. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a trigonal planar geometry to three equivalent Ag1+ atoms. In the second Tl3+ site, Tl3+ is bonded to six Se2- atoms to form distorted face-sharing TlSe6 pentagonal pyramids. There are three shorter (3.02 Å) and three longer (3.03 Å) Tl–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Tl3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Tl3+ atoms.