Materials Data on LiSc(GeO3)2 by Materials Project

Abstract

LiScGe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent ScO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six GeO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three equivalent LiO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.25 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 two equivalent LiO6 octahedra, corners with three equivalent ScO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with four equivalent LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Sc3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Sc3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sc3+, and one Ge4+ atom.