Materials Data on Al2Zn2S5 by Materials Project

Abstract

Zn2Al2S5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five ZnS4 tetrahedra and corners with five AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 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 AlS4 tetrahedra and corners with five ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three AlS4 tetrahedra and corners with six ZnS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.27–2.30 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Zn2+ and one Al3+ atom to form corner-sharing SAlZn3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.