Materials Data on Al2ZnS4 by Materials Project

Abstract

ZnAl2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.37 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.18–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the third S2- site, S2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SAl2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.