Materials Data on Na6Fe2B4SO16 by Materials Project

Abstract

Na6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one S atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Fe, and one B atom.