Materials Data on Tl6SeI4 by Materials Project
Tl6I4Se crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Se2- and six equivalent I1- atoms. The Tl–Se bond length is 3.09 Å. There are a spread of Tl–I bond distances ranging from 3.57–4.27 Å. In the second Tl1+ site, Tl1+ is bonded to one Se2- and four equivalent I1- atoms to form distorted corner-sharing TlSeI4 square pyramids. The Tl–Se bond length is 2.99 Å. All Tl–I bond lengths are 3.57 Å. Se2- is bonded in an octahedral geometry to six Tl1+ atoms. I1- is bonded in a 6-coordinate geometry to eight Tl1+ atoms.
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