Materials Data on K2Fe3(S3O19)2 by Materials Project

K2Fe3(S3O14)2(O2)5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of four ac1o0v2m molecules and one K2Fe3(S3O14)2 framework. In the K2Fe3(S3O14)2 framework, there are two inequivalent K sites. In the first K site, K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent SO4 tetrahedra. All K–O bond lengths are 2.79 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.89 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom.