Materials Data on La5NiGe3 by Materials Project

La5NiGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Ge atoms. Both La–Ni bond lengths are 2.88 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.77 Å. In the second La site, La is bonded to six equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing LaGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. All La–Ge bond lengths are 3.30 Å. Ni is bonded to six equivalent La atoms to form face-sharing NiLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.