Materials Data on TlFeI3 by Materials Project
TlFeI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six I1- atoms to form edge-sharing FeI6 octahedra. There are a spread of Fe–I bond distances ranging from 2.61–2.69 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–3.89 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.
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