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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf(FeGe)6 by Materials Project

HfFe6Ge6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Fe and eight Ge atoms to form distorted face-sharing HfFe12Ge8 hexagonal bipyramids. All Hf–Fe bond lengths are 3.23 Å. There are two shorter (2.76 Å) and six longer (2.92 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to two equivalent Hf, four equivalent Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Ge bond distances ranging from 2.48–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Hf, six equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Hf and six equivalent Fe atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFeGe by Materials Project

HfFeGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Fe and five Ge atoms. There are two shorter (2.91 Å) and four longer (3.01 Å) Hf–Fe bond lengths. There are four shorter (2.71 Å) and one longer (2.72 Å) Hf–Ge bond lengths. Fe is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Fe, and four Ge atoms. Both Fe–Fe bond lengths are 2.71 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Fe–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted q6 geometry to three equivalent Hf and six equivalent Fe atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗