Materials Data on Cs3Yb(SO4)3 by Materials Project

Abstract

Cs3Yb(SO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.74 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Yb–O bond lengths are 2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Yb3+, and one S6+ atom.