Materials Data on HfAlMo by Materials Project

Abstract

HfMoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are a spread of Hf–Hf bond distances ranging from 3.24–3.30 Å. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. There are one shorter (3.24 Å) and one longer (3.30 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. There are two shorter (3.24 Å) and one longer (3.30 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. The Hf–Hf bond length is 3.30 Å. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.27 Å) Hf–Hf bond lengths. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. The Hf–Hf bond length is 3.24 Å. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the seventh Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Mo, and five Al atoms. Both Hf–Hf bond lengths are 3.24 Å. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. There are one shorter (3.06 Å) and four longer (3.15 Å) Hf–Al bond lengths. In the eighth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Mo, and seven Al atoms. There are a spread of Hf–Mo bond distances ranging from 3.10–3.14 Å. There are a spread of Hf–Al bond distances ranging from 3.08–3.17 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Al atoms to form MoHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Mo4 cuboctahedra, corners with fourteen MoHf6Al6 cuboctahedra, edges with six MoHf6Al6 cuboctahedra, faces with four equivalent MoHf6Al2Mo4 cuboctahedra, and faces with fourteen AlHf6Al2Mo4 cuboctahedra. There are a spread of Mo–Al bond distances ranging from 2.61–2.71 Å. In the second Mo site, Mo is bonded to six Hf, four Mo, and two equivalent Al atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with eight MoHf6Al6 cuboctahedra, corners with ten AlHf6Al2Mo4 cuboctahedra, edges with two equivalent MoHf6Al2Mo4 cuboctahedra, edges with four equivalent AlHf6Al4Mo2 cuboctahedra, faces with eight AlHf6Al2Mo4 cuboctahedra, and faces with ten MoHf6Al6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.56–2.73 Å. Both Mo–Al bond lengths are 2.69 Å. In the third Mo site, Mo is bonded to six Hf, four equivalent Mo, and two equivalent Al atoms to form distorted MoHf6Al2Mo4 cuboctahedra that share corners with six MoHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Mo4 cuboctahedra, edges with six MoHf6Al6 cuboctahedra, faces with eight equivalent MoHf6Al2Mo4 cuboctahedra, and faces with ten AlHf6Al2Mo4 cuboctahedra. Both Mo–Al bond lengths are 2.72 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Mo, and two equivalent Al atoms to form distorted AlHf6Al2Mo4 cuboctahedra that share corners with four equivalent AlHf6Al4Mo2 cuboctahedra, corners with eight MoHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Mo4 cuboctahedra, faces with eight AlHf6Al2Mo4 cuboctahedra, and faces with twelve MoHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.69 Å. In the second Al site, Al is bonded to six Hf, two equivalent Mo, and four Al atoms to form distorted AlHf6Al4Mo2 cuboctahedra that share corners with eight AlHf6Al2Mo4 cuboctahedra, corners with ten MoHf6Al2Mo4 cuboctahedra, edges with two equivalent AlHf6Al4Mo2 cuboctahedra, edges with four equivalent MoHf6Al2Mo4 cuboctahedra, faces with eight MoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Mo4 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.70 Å) Al–Al bond lengths.