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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeO2 by Materials Project

FeTlO2 is Cuprite-derived structured and 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. All Fe–O bond lengths are 1.87 Å. Tl1+ is bonded in a 12-coordinate geometry to four equivalent Tl1+ and twelve O2- atoms. There are one shorter (3.65 Å) and three longer (3.76 Å) Tl–Tl bond lengths. There are a spread of Tl–O bond distances ranging from 3.55–3.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ and six equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗