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Materials Data on Tl(NiSe)2 by Materials Project

TlNi2Se2 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 Se2- atoms to form a mixture of edge and corner-sharing NiSe4 tetrahedra. All Ni–Se bond lengths are 2.37 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.41 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Ni+1.50+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗