Materials Data on ZrAlRh by Materials Project

Abstract

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.