Materials Data on In2Ni3S2 by Materials Project

Abstract

Ni3In2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four In and two equivalent S atoms. There are two shorter (2.72 Å) and two longer (2.76 Å) Ni–In bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Ni atoms to form distorted InNi6 cuboctahedra that share corners with six equivalent InNi6 cuboctahedra and edges with six equivalent InNi6S2 hexagonal bipyramids. In the second In site, In is bonded to six equivalent Ni and two equivalent S atoms to form InNi6S2 hexagonal bipyramids that share corners with six equivalent InNi6S2 hexagonal bipyramids and edges with six equivalent InNi6 cuboctahedra. Both In–S bond lengths are 3.04 Å. S is bonded in a 4-coordinate geometry to three equivalent Ni and one In atom.