Materials Data on Ni2RhS4 by Materials Project

Abstract

RhNi2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent RhS6 octahedra, and edges with four equivalent NiS6 octahedra. There are four shorter (2.36 Å) and two longer (2.38 Å) Rh–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent RhS6 octahedra and corners with six equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ni–S bond lengths are 2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four equivalent RhS6 octahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Rh4+ and two Ni2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Rh4+ and three Ni2+ atoms.