Materials Data on Cu2SiNiS4 by Materials Project

Abstract

NiCu2SiS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.20 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. Si4+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Si–S bond lengths are 2.22 Å. S2- is bonded to one Ni2+, two Cu1+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCu2SiNi tetrahedra.