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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrAlPd2 by Materials Project

Pd2ZrAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.80 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Pd–Al bond lengths are 2.80 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlPd by Materials Project

PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Pd7 by Materials Project

Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 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 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent PdZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pd4 tetrahedra, edges with three equivalent PdZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pd4 tetrahedra, and faces with three equivalent AlZr3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗