Materials Data on TlFe(SO4)2 by Materials Project

Abstract

FeTl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and faces with two equivalent TlO12 cuboctahedra. All Fe–O bond lengths are 2.04 Å. Tl1+ is bonded to twelve O2- atoms to form distorted TlO12 cuboctahedra that share edges with six equivalent TlO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent FeO6 pentagonal pyramids. There are six shorter (3.05 Å) and six longer (3.44 Å) Tl–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 pentagonal pyramids and edges with three equivalent TlO12 cuboctahedra. 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 Fe3+, one Tl1+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Tl1+ and one S6+ atom.