Materials Data on TlFeO2 by Materials Project
FeTlO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.90 Å) Fe–O bond length. Tl1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe3+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms.
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