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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf3AlMo8 by Materials Project

Hf3Mo8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms. There are three shorter (3.27 Å) and one longer (3.29 Å) Hf–Hf bond lengths. There are three shorter (3.12 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, twelve Mo, and one Al atom. There are nine shorter (3.13 Å) and three longer (3.17 Å) Hf–Mo bond lengths. The Hf–Al bond length is 3.25 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to one Hf, twelve Mo, and three equivalent Al atoms. There are three shorter (3.09 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Al bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing MoHf4Al2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.69 Å. Both Mo–Al bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Hf, six Mo, and one Al atom to form a mixture of edge, face, and corner-sharing MoHf5AlMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.68 Å. The Mo–Al bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Al atoms to form MoHf3Al3Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf3Al3Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. All Mo–Al bond lengths are 3.13 Å. In the fourth Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with eighteen MoHf4Al2Mo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with eighteen MoHf4Al2Mo6 cuboctahedra. Al is bonded in a 12-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2AlMo by Materials Project

Hf2MoAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2MoAl ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Mo and one Al atom. The Hf–Mo bond length is 2.34 Å. The Hf–Al bond length is 2.76 Å. Mo is bonded in a linear geometry to two equivalent Hf atoms. Al is bonded in a linear geometry to two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlMo by Materials Project

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.

36 MATERIALS SCIENCE↗