Materials Data on YbSF by Materials Project

Abstract

SFYb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form YbS2F6 hexagonal bipyramids that share corners with six equivalent YbS6 octahedra and edges with six equivalent YbS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. Both Yb–S bond lengths are 3.00 Å. All Yb–F bond lengths are 2.36 Å. In the second Yb3+ site, Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS2F6 hexagonal bipyramids and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.74 Å. S2- is bonded to four Yb3+ atoms to form a mixture of distorted edge and corner-sharing SYb4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Yb3+ atoms.