Materials Data on K3SO4F by Materials Project

Abstract

K3SO4F crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form distorted KO4F2 pentagonal pyramids that share corners with two equivalent KO4F2 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and edges with eight equivalent KO4F2 pentagonal pyramids. All K–O bond lengths are 2.78 Å. Both K–F bond lengths are 2.73 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with twelve equivalent KO4F2 pentagonal pyramids. All S–O bond lengths are 1.50 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent K1+ and one S6+ atom. F1- is bonded to six equivalent K1+ atoms to form corner-sharing FK6 octahedra. The corner-sharing octahedral tilt angles are 0°.