Materials Data on K2Ni3S4 by Materials Project

Abstract

K2Ni3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. S2- is bonded in a 3-coordinate geometry to four equivalent K1+ and three Ni2+ atoms.