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DOE OSTI2020

Materials Data on TlFeSe2 by Materials Project

TlFeSe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Fe–Se bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.70 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and three equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlFeSe2 by Materials Project

TlFeSe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.38 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.40 Å. Se2- is bonded in a distorted water-like geometry to two equivalent Fe3+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗