Materials Data on Yb2ZnS4 by Materials Project

Abstract

Yb2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent YbS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four YbS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Yb–S bond distances ranging from 2.75–2.81 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with eight YbS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent YbS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Yb–S bond distances ranging from 2.77–2.82 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six YbS6 octahedra and edges with three YbS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–S bond distances ranging from 2.28–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one Zn2+ atom to form distorted corner-sharing SYb3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb3+ and one Zn2+ atom.