Materials Data on RbFe(SO4)2 by Materials Project

Abstract

RbFe(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.03 Å) and six longer (3.40 Å) Rb–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Fe–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.