Materials Data on Ni3(SnS)2 by Materials Project

Abstract

Ni3Sn2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Sn and two equivalent S atoms. There are two shorter (2.72 Å) and two longer (2.77 Å) Ni–Sn bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing SnNi6S2 hexagonal bipyramids. Both Sn–S bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Sn atom.