Materials Data on CsTl(SO5)2 by Materials Project

Abstract

CsTl(SO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.73 Å. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.23–2.33 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cs and one Tl atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Cs and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Tl, and one S atom.