Materials Data on Li4Ce3Ge4 by Materials Project
Li4Ce3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ce and four Ge atoms to form distorted LiCe3Ge4 tetrahedra that share a cornercorner with one CeGe6 octahedra, corners with five equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, edges with six equivalent LiCe3Ge4 tetrahedra, and faces with four equivalent LiCe3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.14 Å) and one longer (3.17 Å) Li–Ce bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.70 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six Ge atoms to form CeGe6 octahedra that share corners with four equivalent LiCe3Ge4 tetrahedra, edges with two equivalent CeGe6 octahedra, and edges with eight equivalent LiCe3Ge4 tetrahedra. There are four shorter (3.09 Å) and two longer (3.11 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Ce, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Ce atoms.