Materials Data on K5LuHf(MoO4)6 by Materials Project

Abstract

K5LuHf(MoO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LuO6 octahedra and a cornercorner with one HfO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Lu3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.