Materials Data on NaSO3F by Materials Project

Abstract

NaSO3F crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent SO3F tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO3F tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. S6+ is bonded to three equivalent O2- and one F1- atom to form SO3F tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. All S–O bond lengths are 1.45 Å. The S–F bond length is 1.63 Å. O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.