Materials Data on Na2AlH4ClO4 by Materials Project

Abstract

Na2AlH4O4Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form distorted NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with four equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 56°. All Na–O bond lengths are 2.43 Å. Both Na–Cl bond lengths are 3.04 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with eight equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 58°. All Al–O bond lengths are 1.78 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Al3+, and one H1+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Na1+ atoms.