Materials Data on TlFeSe2 by Materials Project

Kristin Persson
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.
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