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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlFeS2 by Materials Project

TlFeS2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.33 Å. S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlFeS2 by Materials Project

TlFeS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗