Materials Data on ZrAlIr by Materials Project

Abstract

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.