Materials Data on TlIn3Se4 by Materials Project
TlIn3Se4 is I4/mcm-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the second In+2.33+ site, In+2.33+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.52 Å. Se2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and four In+2.33+ atoms.
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