Materials Data on MnZn(CrS2)4 by Materials Project

Abstract

MnZn(CrS2)4 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.37 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SMnCr3 trigonal pyramids and edges with three equivalent SZnCr3 trigonal pyramids.