Materials Data on YbLuSO2 by Materials Project

Abstract

LuYbSO2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to three equivalent S2- and four O2- atoms to form distorted edge-sharing LuS3O4 trigonal pyramids. All Lu–S bond lengths are 2.95 Å. There are one shorter (2.12 Å) and three longer (2.18 Å) Lu–O bond lengths. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four O2- atoms. All Yb–S bond lengths are 3.00 Å. There are three shorter (2.24 Å) and one longer (2.41 Å) Yb–O bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Yb3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Lu3+ and three equivalent Yb3+ atoms to form OYb3Lu tetrahedra that share corners with six equivalent OYb3Lu tetrahedra and edges with three equivalent OYbLu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Yb3+ atom to form distorted OYbLu3 trigonal pyramids that share corners with six equivalent OYbLu3 trigonal pyramids and edges with three equivalent OYb3Lu tetrahedra.