Materials Data on Tl5Se2Cl by Materials Project
Tl5Se2Cl crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to three equivalent Se2- and one Cl1- atom. There are a spread of Tl–Se bond distances ranging from 3.07–3.45 Å. The Tl–Cl bond length is 3.25 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form distorted corner-sharing TlSe4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.34 Å. Both Tl–Cl bond lengths are 3.33 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Tl1+ atoms.
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