Materials Data on Dy2ZnS4 by Materials Project

Abstract

Dy2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four DyS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (2.73 Å) and two longer (2.76 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with eight DyS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent DyS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six DyS6 octahedra and edges with three DyS6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Zn–S bond distances ranging from 2.31–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and one Zn2+ atom to form distorted corner-sharing SDy3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Dy3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Dy3+ and one Zn2+ atom.