Materials Data on Li2VGeO5 by Materials Project

Abstract

Li2VGeO5 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent GeO4 tetrahedra, and edges with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.07 Å) and two longer (2.56 Å) Li–O bond lengths. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (1.99 Å) V–O bond length. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Ge–O bond lengths are 1.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one V4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one V4+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OLi2VGe tetrahedra.