Materials Data on LuSeF by Materials Project

Abstract

LuSeF crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to two equivalent Se2- and six equivalent F1- atoms to form LuSe2F6 hexagonal bipyramids that share corners with six equivalent LuSe6 octahedra and edges with six equivalent LuSe2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. Both Lu–Se bond lengths are 2.83 Å. All Lu–F bond lengths are 2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent LuSe2F6 hexagonal bipyramids and edges with six equivalent LuSe6 octahedra. All Lu–Se bond lengths are 2.80 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to four Lu3+ atoms. F1- is bonded in a trigonal planar geometry to three equivalent Lu3+ atoms.