Materials Data on AlZnCrS4 by Materials Project

Abstract

CrZnAlS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent AlS6 octahedra. All Cr–S bond lengths are 2.42 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.35 Å) and two longer (2.36 Å) Zn–S bond lengths. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra, edges with two equivalent AlS6 octahedra, and edges with four equivalent CrS6 octahedra. All Al–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cr3+, one Zn2+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlZnCr2 trigonal pyramids. In the second S2- site, S2- is bonded to one Cr3+, one Zn2+, and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SAl2ZnCr trigonal pyramids.