Materials Data on TlCoNiS2 by Materials Project

Abstract

CoNiTlS2 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 S2- atoms to form CoS4 tetrahedra that share corners with four equivalent CoS4 tetrahedra and edges with four equivalent NiS4 tetrahedra. All Co–S bond lengths are 2.26 Å. Ni2+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with four equivalent NiS4 tetrahedra and edges with four equivalent CoS4 tetrahedra. All Ni–S bond lengths are 2.26 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.36 Å. S2- is bonded in a 4-coordinate geometry to two equivalent Co1+, two equivalent Ni2+, and four equivalent Tl1+ atoms.