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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrAlIr by Materials Project

ZrIrAl 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 Ir, and four equivalent Al atoms. All Zr–Zr bond lengths are 3.24 Å. There are a spread of Zr–Ir bond distances ranging from 2.86–3.20 Å. There are two shorter (3.18 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 Ir, and five Al atoms. The Zr–Zr bond length is 2.94 Å. There are a spread of Zr–Ir bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.20 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Zr and six Al atoms to form distorted IrZr6Al6 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.75 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Zr, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–2.74 Å. Both Ir–Al bond lengths are 2.56 Å. In the third Ir site, Ir is bonded to six Zr, four equivalent Ir, and two equivalent Al atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.58 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 Ir, 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 Ir, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Ir7 by Materials Project

Zr6Ir7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Al atoms. All Zr–Ir bond lengths are 3.18 Å. There are four shorter (2.85 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Al atoms to form distorted IrZr4Al8 cuboctahedra that share corners with four equivalent IrZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Ir4 tetrahedra, edges with four equivalent AlZr3Ir4 tetrahedra, and faces with eight equivalent IrZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ir–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 Ir atoms. In the second Al site, Al is bonded to three equivalent Zr and four Ir atoms to form distorted AlZr3Ir4 tetrahedra that share corners with six equivalent IrZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Ir4 tetrahedra, edges with three equivalent IrZr4Al8 cuboctahedra, edges with three equivalent AlZr3Ir4 tetrahedra, and faces with three equivalent AlZr3Ir4 tetrahedra.

36 MATERIALS SCIENCE↗