Materials Data on Al2(ZnS2)3 by Materials Project

Abstract

Al2(ZnS2)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.28–2.41 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 three equivalent AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.31 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.31 Å) Al–S bond lengths. 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 Al3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra.