Materials Data on Tl(NiS)2 by Materials Project
TlNi2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni+1.50+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.25 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 4-coordinate geometry to four equivalent Ni+1.50+ and four equivalent Tl1+ atoms.