Materials Data on LiFe(GeO3)2 by Materials Project

Abstract

LiFeGe2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.51 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLiFe2Ge tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.