Materials Data on Yb3(SF2)2 by Materials Project

Abstract

Yb3F4S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.75 Å) and four longer (3.09 Å) Yb–S bond lengths. All Yb–F bond lengths are 2.30 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Yb–F bond lengths are 2.32 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Yb+2.67+ atoms. F1- is bonded to four Yb+2.67+ atoms to form a mixture of corner and edge-sharing FYb4 tetrahedra.