Materials Data on TlCoNiSe2 by Materials Project

Abstract

TlCoNiSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Co1+ is bonded to four equivalent Se2- atoms to form CoSe4 tetrahedra that share corners with four equivalent CoSe4 tetrahedra and edges with four equivalent NiSe4 tetrahedra. All Co–Se bond lengths are 2.38 Å. Ni2+ is bonded to four equivalent Se2- atoms to form NiSe4 tetrahedra that share corners with four equivalent NiSe4 tetrahedra and edges with four equivalent CoSe4 tetrahedra. All Ni–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 3.44 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Co1+, two equivalent Ni2+, and four equivalent Tl1+ atoms.