Materials Data on Sr(AlS2)2 by Materials Project

Abstract

SrAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Sr–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms.