Materials Data on Na3SO4F by Materials Project
Na3SO4F crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three hydrofluoric acid molecules and one Na3SO4 framework. In the Na3SO4 framework, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.37 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form a mixture of corner and edge-sharing ONa3S trigonal pyramids.