Materials Data on Na5Ga7H12S13O6 by Materials Project

Abstract

Na5Ga7H12S13O6 crystallizes in the cubic F-43c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 2.87 Å. All Na–O bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form corner-sharing GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Ga–S bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ga3+ atoms. O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms.