Materials Data on Tl2Ni3S2 by Materials Project

Abstract

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.