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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrAlRh2 by Materials Project

ZrRh2Al 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 Rh atoms. All Zr–Rh bond lengths are 2.75 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Rh–Al bond lengths are 2.75 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Rh7 by Materials Project

Zr6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Al atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Al atoms to form distorted RhZr4Al8 cuboctahedra that share corners with four equivalent RhZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Rh4 tetrahedra, edges with four equivalent AlZr3Rh4 tetrahedra, and faces with eight equivalent RhZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.57 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 Rh atoms. In the second Al site, Al is bonded to three equivalent Zr and four Rh atoms to form distorted AlZr3Rh4 tetrahedra that share corners with six equivalent RhZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Rh4 tetrahedra, edges with three equivalent RhZr4Al8 cuboctahedra, edges with three equivalent AlZr3Rh4 tetrahedra, and faces with three equivalent AlZr3Rh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlRh by Materials Project

ZrRhAl 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 Rh, and four equivalent Al atoms. There are one shorter (3.22 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are a spread of Zr–Rh bond distances ranging from 2.85–3.20 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Rh, and five Al atoms. The Zr–Zr bond length is 2.96 Å. There are a spread of Zr–Rh bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.18 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Zr and six Al atoms to form distorted RhZr6Al6 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.59–2.74 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Zr, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.65–2.73 Å. Both Rh–Al bond lengths are 2.55 Å. In the third Rh site, Rh is bonded to six Zr, four equivalent Rh, and two equivalent Al atoms to form distorted RhZr6Al2Rh4 cuboctahedra that share corners with six RhZr6Al6 cuboctahedra and edges with six RhZr6Al2Rh4 cuboctahedra. Both Rh–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Rh, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗