Materials Data on Al4ZnS7 by Materials Project

Abstract

ZnAl4S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.27 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.31 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.20–2.32 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to one Zn2+ and two 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 in a trigonal non-coplanar geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.