Materials Data on Lu6Ge4O17 by Materials Project

Abstract

Lu6Ge4O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 pentagonal pyramids that share corners with two equivalent LuO6 octahedra, corners with four GeO4 tetrahedra, edges with two equivalent LuO6 octahedra, and edges with two equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–70°. There are a spread of Lu–O bond distances ranging from 2.16–2.40 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with two equivalent LuO6 pentagonal pyramids, corners with four GeO4 tetrahedra, edges with two LuO6 octahedra, and edges with two equivalent LuO6 pentagonal pyramids. There are a spread of Lu–O bond distances ranging from 2.16–2.28 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with six GeO4 tetrahedra and edges with three LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.18–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LuO6 octahedra, a cornercorner with one LuO6 pentagonal pyramid, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is three shorter (1.76 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LuO6 octahedra and corners with three equivalent LuO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to four Lu3+ atoms to form distorted edge-sharing OLu4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Ge4+ atom.