Materials Data on LuSF by Materials Project

Abstract

SFLu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS2F6 hexagonal bipyramids and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.70 Å. In the second Lu3+ site, Lu3+ is bonded to two equivalent S2- and six equivalent F1- atoms to form LuS2F6 hexagonal bipyramids that share corners with six equivalent LuS6 octahedra and edges with six equivalent LuS2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. Both Lu–S bond lengths are 2.70 Å. All Lu–F bond lengths are 2.29 Å. S2- is bonded to four Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu4 trigonal pyramids. F1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.