Materials Data on Hf3(NiGe)4 by Materials Project
Hf3Ni4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to six equivalent Ni and six Ge atoms. All Hf–Ni bond lengths are 2.84 Å. There are two shorter (2.84 Å) and four longer (2.87 Å) Hf–Ge bond lengths. In the second Hf site, Hf is bonded to eight equivalent Ni and six Ge atoms to form face-sharing HfNi8Ge6 octahedra. All Hf–Ni bond lengths are 3.28 Å. There are two shorter (2.75 Å) and four longer (2.77 Å) Hf–Ge bond lengths. Ni is bonded in a 12-coordinate geometry to five Hf, three equivalent Ni, and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.79 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.38–2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Hf and six equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.61 Å.