Materials Data on TlFeBr4 by Materials Project
FeTlBr4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.44–3.62 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Tl1+ atoms.
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