Materials Data on TlSO4 by Materials Project

Abstract

TlSO4 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three thallium molecules and three Tl(SO4)2 sheets oriented in the (0, 0, 1) direction. In each Tl(SO4)2 sheet, Tl is bonded to six equivalent O atoms to form distorted TlO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra. All Tl–O bond lengths are 2.29 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 pentagonal pyramids. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom.