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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2Ni3S2 by Materials Project

Tl2Ni3S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Tl and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Ni–Tl bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Tl site, Tl is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing TlNi6S2 hexagonal bipyramids. Both Tl–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2NiS2 by Materials Project

Ni(TlS)2 is Matlockite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two nickel molecules and two TlS sheets oriented in the (0, 0, 1) direction. In each TlS sheet, Tl1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing TlS4 tetrahedra. All Tl–S bond lengths are 2.84 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗