Materials Data on ZnCr2(SeS)2 by Materials Project

Abstract

Cr2Zn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.53 Å. All Cr–S bond lengths are 2.43 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–S bond lengths are 2.43 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Zn–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeZnCr3 tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Zn2+ atom.