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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6Al2Fe by Materials Project

Zr6FeAl2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Al atoms. The Zr–Fe bond length is 3.18 Å. All Zr–Al bond lengths are 2.95 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Al atoms. Both Zr–Fe bond lengths are 2.59 Å. Both Zr–Al bond lengths are 3.05 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Al is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3AlFe8 by Materials Project

Zr3Fe8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, twelve Fe, and one Al atom. There are a spread of Zr–Fe bond distances ranging from 2.85–3.00 Å. The Zr–Al bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, twelve Fe, and three equivalent Al atoms. There are a spread of Zr–Fe bond distances ranging from 2.80–2.91 Å. All Zr–Al bond lengths are 2.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing FeZr4Al2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. Both Fe–Al bond lengths are 2.88 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Al atom to form a mixture of corner, edge, and face-sharing FeZr5AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Al bond length is 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Al atoms to form FeZr3Al3Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr3Al3Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. All Fe–Al bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. Al is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2AlFe3 by Materials Project

Zr2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.01 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are six shorter (2.92 Å) and three longer (2.99 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. Both Fe–Al bond lengths are 2.52 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent AlZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2AlFe3 by Materials Project

Zr2Fe3Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.03 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are three shorter (2.93 Å) and six longer (2.95 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.97 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.54 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, faces with two equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗