Materials Data on Zn3Cr8FeS16 by Materials Project

Abstract

Cr8FeZn3S16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four ZnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five ZnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.42 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.31 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–S bond lengths are 2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–S bond lengths are 2.35 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted corner-sharing SZnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SZnCr3 trigonal pyramids and edges with three SCr3Fe trigonal pyramids. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnCr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SCr3Fe trigonal pyramids and edges with three equivalent SZnCr3 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnCr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with nine SCr3Fe trigonal pyramids and edges with three SZnCr3 trigonal pyramids.