Materials Data on Zr2NiS4 by Materials Project

Abstract

Zr2NiS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent NiS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one NiS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.61 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent NiS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.65 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent NiS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ni–S bond distances ranging from 2.20–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Ni2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Ni2+ atoms to form distorted edge-sharing SZr3Ni2 square pyramids.