Materials Data on NaAl2H18S4N4ClO18 by Materials Project

NaAl2H2S4O18Cl(NH4)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional and consists of thirty-two ammonium molecules and one NaAl2H2S4O18Cl framework. In the NaAl2H2S4O18Cl framework, Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.41 Å. Both Na–Cl bond lengths are 2.85 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.88 Å) and four longer (1.93 Å) Al–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaCl2O4 octahedra and corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one H1+ atom. Cl1- is bonded in a linear geometry to two equivalent Na1+ atoms.