Materials Data on LiNbGeO5 by Materials Project

Abstract

LiNbGeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Ge4+ atom.