Materials Data on Cr2NiS4 by Materials Project

Abstract

NiCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.24–2.45 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.31 Å) and four longer (2.37 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ni2+ atom.