Materials Data on Y2ZnS4 by Materials Project

Abstract

Y2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent YS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four YS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Y–S bond distances ranging from 2.73–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with eight YS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent YS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Y–S bond distances ranging from 2.74–2.78 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six YS6 octahedra and edges with three YS6 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 Y3+ and one Zn2+ atom to form distorted corner-sharing SY3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Y3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Y3+ and one Zn2+ atom.