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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfAlPd2 by Materials Project

Pd2HfAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.78 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Pd–Al bond lengths are 2.78 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Al3Pd by Materials Project

Hf2PdAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Pd, and nine equivalent Al atoms. There are one shorter (3.04 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Pd bond lengths are 3.13 Å. There are three shorter (3.05 Å) and six longer (3.07 Å) Hf–Al bond lengths. Pd is bonded to six equivalent Hf and six equivalent Al atoms to form a mixture of edge and face-sharing PdHf6Al6 cuboctahedra. All Pd–Al bond lengths are 2.61 Å. Al is bonded in a distorted water-like geometry to six equivalent Hf and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Al16Pd7 by Materials Project

Hf6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pd, and eight Al atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Pd bond lengths are 3.21 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Al atoms to form distorted PdHf4Al8 cuboctahedra that share corners with four equivalent PdHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pd4 tetrahedra, edges with four equivalent AlHf3Pd4 tetrahedra, and faces with eight equivalent PdHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pd atoms to form distorted AlHf3Pd4 tetrahedra that share corners with six equivalent PdHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pd4 tetrahedra, edges with three equivalent PdHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pd4 tetrahedra, and faces with three equivalent AlHf3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlPd by Materials Project

HfPdAl crystallizes in the orthorhombic Amm2 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 three equivalent Hf, five Pd, and seven Al atoms. There are one shorter (3.20 Å) and two longer (3.24 Å) Hf–Hf bond lengths. There are a spread of Hf–Pd bond distances ranging from 2.95–3.15 Å. There are a spread of Hf–Al bond distances ranging from 3.10–3.14 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Pd, and five Al atoms. The Hf–Hf bond length is 3.07 Å. There are two shorter (3.04 Å) and five longer (3.08 Å) Hf–Pd bond lengths. There are a spread of Hf–Al bond distances ranging from 3.04–3.13 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf and six Al atoms to form distorted PdHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with fourteen PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with four equivalent PdHf6Al2Pd4 cuboctahedra, and faces with six equivalent AlHf6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.58–2.71 Å. In the second Pd site, Pd is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with eight PdHf6Al6 cuboctahedra, edges with two equivalent PdHf6Al2Pd4 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with ten PdHf6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.62–2.71 Å. Both Pd–Al bond lengths are 2.58 Å. In the third Pd site, Pd is bonded to six Hf, four equivalent Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with six PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with eight equivalent PdHf6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted AlHf6Al2Pd4 cuboctahedra that share corners with eight PdHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Pd4 cuboctahedra, faces with two equivalent AlHf6Al2Pd4 cuboctahedra, and faces with twelve PdHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Al atoms. There are one shorter (2.58 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗