Materials Data on TlCrSe2 by Materials Project

TlCrSe2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three TlCrSe2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form distorted edge-sharing CrSe6 pentagonal pyramids. There are three shorter (2.44 Å) and three longer (2.45 Å) Cr–Se bond lengths. Tl1+ is bonded in a distorted single-bond geometry to one Se2- atom. The Tl–Se bond length is 3.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Tl1+ atom.