Materials Data on Ni4As3S5 by Materials Project

Abstract

Ni4As3S5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Ni–S bond lengths are 2.33 Å. In the second Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. As+0.67+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni2+ and one As+0.67+ atom to form corner-sharing SNi3As tetrahedra. In the third S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra.