Materials Data on Na4Al3Si3SO16 by Materials Project

Abstract

Na4Al3Si3SO16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one SO4 tetrahedra, edges with three equivalent AlO4 tetrahedra, and edges with three equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent NaO7 hexagonal pyramids. All Al–O bond lengths are 1.75 Å. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent NaO7 hexagonal pyramids. All Si–O bond lengths are 1.63 Å. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share corners with four equivalent NaO7 hexagonal pyramids. All S–O bond lengths are 1.49 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Al, and one Si atom.