Materials Data on ZrAlMo by Materials Project

Abstract

ZrMoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. There are a spread of Zr–Zr bond distances ranging from 3.26–3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Mo, and five Al atoms. There are two shorter (3.26 Å) and one longer (3.30 Å) Zr–Zr bond lengths. There are a spread of Zr–Mo bond distances ranging from 3.09–3.17 Å. There are a spread of Zr–Al bond distances ranging from 3.06–3.18 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mo, and seven Al atoms. The Zr–Zr bond length is 3.31 Å. There are a spread of Zr–Mo bond distances ranging from 3.12–3.18 Å. There are a spread of Zr–Al bond distances ranging from 3.09–3.18 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Zr and six Al atoms to form distorted MoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Mo4 cuboctahedra, corners with fourteen MoZr6Al6 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with four equivalent MoZr6Al2Mo4 cuboctahedra, and faces with fourteen AlZr6Al2Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.70 Å. In the second Mo site, Mo is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with eight MoZr6Al6 cuboctahedra, corners with ten AlZr6Al2Mo4 cuboctahedra, edges with two equivalent MoZr6Al2Mo4 cuboctahedra, edges with four equivalent AlZr6Al4Mo2 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with ten MoZr6Al6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.59–2.72 Å. Both Mo–Al bond lengths are 2.72 Å. In the third Mo site, Mo is bonded to six Zr, four equivalent Mo, and two equivalent Al atoms to form distorted MoZr6Al2Mo4 cuboctahedra that share corners with six MoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Mo4 cuboctahedra, edges with six MoZr6Al6 cuboctahedra, faces with eight equivalent MoZr6Al2Mo4 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. Both Mo–Al bond lengths are 2.74 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Mo, and two equivalent Al atoms to form distorted AlZr6Al2Mo4 cuboctahedra that share corners with four equivalent AlZr6Al4Mo2 cuboctahedra, corners with eight MoZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Mo4 cuboctahedra, faces with eight AlZr6Al2Mo4 cuboctahedra, and faces with twelve MoZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Zr, two equivalent Mo, and four Al atoms to form distorted AlZr6Al4Mo2 cuboctahedra that share corners with eight AlZr6Al2Mo4 cuboctahedra, corners with ten MoZr6Al2Mo4 cuboctahedra, edges with two equivalent AlZr6Al4Mo2 cuboctahedra, edges with four equivalent MoZr6Al2Mo4 cuboctahedra, faces with eight MoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Mo4 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.70 Å) Al–Al bond lengths.