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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3Ge by Materials Project

Hf3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to eight Hf and four equivalent Ge atoms to form distorted HfHf8Ge4 cuboctahedra that share corners with twelve equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent HfHf8Ge4 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with ten equivalent HfHf8Ge4 cuboctahedra. There are four shorter (2.96 Å) and four longer (3.12 Å) Hf–Hf bond lengths. All Hf–Ge bond lengths are 3.12 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to eight equivalent Hf and four equivalent Ge atoms. All Hf–Ge bond lengths are 2.96 Å. Ge is bonded to twelve Hf atoms to form GeHf12 cuboctahedra that share corners with four equivalent GeHf12 cuboctahedra, edges with eight equivalent GeHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ge4 cuboctahedra, faces with four equivalent GeHf12 cuboctahedra, and faces with eight equivalent HfHf8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ge by Materials Project

Hf3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.76–2.94 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.83 Å. In the third Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.78 Å) and one longer (2.84 Å) Hf–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗