Materials Data on NiRuS4 by Materials Project

Abstract

RuNiS4 is Pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru6+ is bonded to six S2- atoms to form RuS6 octahedra that share corners with four equivalent RuS6 octahedra, corners with eight equivalent NiS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are two shorter (2.36 Å) and four longer (2.37 Å) Ru–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with eight equivalent RuS6 octahedra, and corners with six SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Ni–S bond distances ranging from 2.35–2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ru6+, one Ni2+, and one S2- atom to form distorted SNiRu2S tetrahedra that share a cornercorner with one NiS6 octahedra, corners with two equivalent RuS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°. The S–S bond length is 2.18 Å. In the second S2- site, S2- is bonded to one Ru6+, two equivalent Ni2+, and one S2- atom to form distorted SNi2RuS tetrahedra that share a cornercorner with one RuS6 octahedra, corners with two equivalent NiS6 octahedra, and corners with fifteen SNiRu2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. The S–S bond length is 2.09 Å.