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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf2Fe by Materials Project

Hf2Fe crystallizes in the cubic Fd-3m 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 Fe atoms. All Hf–Fe bond lengths are 2.65 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Fe atoms. There are two shorter (2.73 Å) and two longer (3.06 Å) Hf–Fe bond lengths. Fe is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFe2 by Materials Project

HfFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Fe atoms. All Hf–Fe bond lengths are 2.90 Å. Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFe2 by Materials Project

HfFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.88 Å) and nine longer (2.90 Å) Hf–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Hf and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Hf and six Fe atoms to form a mixture of corner, edge, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfFe2 by Materials Project

HfFe2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc 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 twelve Fe atoms. There are a spread of Hf–Fe bond distances ranging from 2.87–2.90 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Fe atoms. All Hf–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Hf and six Fe atoms to form a mixture of edge, corner, and face-sharing FeHf6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗