Materials Data on Lu2ZnS4 by Materials Project

Abstract

Lu2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with four equivalent LuS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four LuS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Lu–S bond distances ranging from 2.66–2.70 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with eight LuS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent LuS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Lu–S bond distances ranging from 2.67–2.72 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six LuS6 octahedra and edges with three LuS6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–S bond distances ranging from 2.30–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Lu3+ and one Zn2+ atom. In the third S2- site, S2- is bonded to three Lu3+ and one Zn2+ atom to form distorted corner-sharing SLu3Zn trigonal pyramids.