Materials Data on Na8Al12SO28 by Materials Project

Abstract

Na8Al12SO28 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Na–O bond lengths are 2.53 Å. In the second Na site, Na is bonded to four O atoms to form NaO4 trigonal pyramids that share a cornercorner with one SO4 tetrahedra and corners with six equivalent AlO4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.40 Å) Na–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with two equivalent NaO4 trigonal pyramids. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share corners with four equivalent NaO4 trigonal pyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two equivalent Al atoms. In the second O site, O is bonded in a linear geometry to one Na and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Al atoms.