Materials Data on Na6S2ClO8F by Materials Project

Abstract

Na6(SO4)2FCl crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2-, one Cl1-, and one F1- atom. All Na–O bond lengths are 2.46 Å. The Na–Cl bond length is 2.82 Å. The Na–F bond length is 2.27 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one S6+ atom. Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent FNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. F1- is bonded to six equivalent Na1+ atoms to form FNa6 octahedra that share corners with six equivalent ClNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.