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DOE OSTI2020

Materials Data on Hf3As by Materials Project

Hf3As crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.82 Å. In the second Hf site, Hf is bonded in a distorted see-saw-like geometry to four As atoms. There are a spread of Hf–As bond distances ranging from 2.77–2.81 Å. In the third Hf site, Hf is bonded in a distorted water-like geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.97 Å) Hf–As bond lengths. In the fourth Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two As atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Hf–As bond lengths. In the fifth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.72–2.98 Å. In the sixth Hf site, Hf is bonded in a 3-coordinate geometry to three As atoms. There are a spread of Hf–As bond distances ranging from 2.74–2.95 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to nine Hf atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf7Cu10 by Materials Project

Cu10Hf7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted body-centered cubic geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.65 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.75–2.83 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–2.76 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to eight Cu atoms. There are a spread of Hf–Cu bond distances ranging from 2.68–3.32 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to seven Hf and four Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.74 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to six Hf and three Cu atoms. The Cu–Cu bond length is 2.72 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and one Cu atom. The Cu–Cu bond length is 2.69 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to five Hf and five Cu atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to six Hf and two Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf7Ni10 by Materials Project

Hf7Ni10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.62 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.72–2.76 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.71–2.76 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.71 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.65–2.79 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.62 Å. In the second Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.61 Å. In the third Ni site, Ni is bonded in a 6-coordinate geometry to six Hf and one Ni atom. The Ni–Ni bond length is 2.59 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to five Hf and five Ni atoms. There are one shorter (2.61 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to six Hf and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf8Ni4N by Materials Project

Hf8Ni4N crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted bent 150 degrees geometry to four Ni and two equivalent N atoms. There are two shorter (2.73 Å) and two longer (3.14 Å) Hf–Ni bond lengths. Both Hf–N bond lengths are 2.25 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four Ni atoms. There are two shorter (2.64 Å) and two longer (3.06 Å) Hf–Ni bond lengths. In the third Hf site, Hf is bonded in a distorted single-bond geometry to four Ni and one N atom. There are a spread of Hf–Ni bond distances ranging from 2.67–3.10 Å. The Hf–N bond length is 2.23 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are four shorter (2.68 Å) and two longer (2.69 Å) Hf–Ni bond lengths. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to six Ni atoms. There are two shorter (2.72 Å) and four longer (2.73 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Hf atoms. N is bonded to six Hf atoms to form corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlFe by Materials Project

Hf(Fe0.5Al0.5)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Fe, and seven Al atoms. There are two shorter (3.09 Å) and one longer (3.10 Å) Hf–Hf bond lengths. There are a spread of Hf–Fe bond distances ranging from 2.85–3.02 Å. There are a spread of Hf–Al bond distances ranging from 2.94–3.02 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Fe, and five Al atoms. The Hf–Hf bond length is 2.92 Å. There are a spread of Hf–Fe bond distances ranging from 2.87–3.01 Å. There are one shorter (2.86 Å) and four longer (3.02 Å) Hf–Al bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf and six Al atoms to form FeHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Fe4 cuboctahedra, corners with fourteen FeHf6Al6 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with four equivalent FeHf6Al2Fe4 cuboctahedra, and faces with fourteen AlHf6Al2Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.47–2.58 Å. In the second Fe site, Fe is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with eight FeHf6Al6 cuboctahedra, corners with ten AlHf6Al2Fe4 cuboctahedra, edges with two equivalent FeHf6Al2Fe4 cuboctahedra, edges with four equivalent AlHf6Al4Fe2 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with ten FeHf6Al6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded to six Hf, four equivalent Fe, and two equivalent Al atoms to form distorted FeHf6Al2Fe4 cuboctahedra that share corners with six FeHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Fe4 cuboctahedra, edges with six FeHf6Al6 cuboctahedra, faces with eight equivalent FeHf6Al2Fe4 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. Both Fe–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Fe, and two equivalent Al atoms to form distorted AlHf6Al2Fe4 cuboctahedra that share corners with four equivalent AlHf6Al4Fe2 cuboctahedra, corners with eight FeHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Fe4 cuboctahedra, faces with eight AlHf6Al2Fe4 cuboctahedra, and faces with twelve FeHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded to six Hf, two equivalent Fe, and four Al atoms to form distorted AlHf6Al4Fe2 cuboctahedra that share corners with eight AlHf6Al2Fe4 cuboctahedra, corners with ten FeHf6Al2Fe4 cuboctahedra, edges with two equivalent AlHf6Al4Fe2 cuboctahedra, edges with four equivalent FeHf6Al2Fe4 cuboctahedra, faces with eight FeHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Fe4 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.59 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Co4P3 by Materials Project

Hf2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to ten Co and six P atoms. There are a spread of Hf–Co bond distances ranging from 2.79–3.22 Å. There are two shorter (2.73 Å) and four longer (2.79 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 5-coordinate geometry to eight Co and five P atoms. There are a spread of Hf–Co bond distances ranging from 2.69–2.79 Å. There are one shorter (2.54 Å) and four longer (2.63 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Co and six equivalent P atoms. There are six shorter (2.99 Å) and three longer (3.07 Å) Hf–Co bond lengths. All Hf–P bond lengths are 2.77 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are one shorter (2.18 Å) and three longer (2.28 Å) Co–P bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are two shorter (2.20 Å) and two longer (2.30 Å) Co–P bond lengths. In the third Co site, Co is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the fourth Co site, Co is bonded in a distorted trigonal planar geometry to six equivalent Hf and three equivalent P atoms. All Co–P bond lengths are 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Hf and five Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3P3Pd4 by Materials Project

Hf3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.13 Å. There are a spread of Hf–P bond distances ranging from 2.70–2.73 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Hf–Pd bond distances ranging from 2.91–3.06 Å. There are two shorter (2.67 Å) and three longer (2.79 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Hf–Pd bond distances ranging from 2.90–3.23 Å. There are two shorter (2.69 Å) and two longer (2.82 Å) Hf–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf, three Pd, and three P atoms to form distorted PdHf6P3Pd3 cuboctahedra that share corners with five PdHf6P4Pd2 cuboctahedra, edges with four PdHf6P3Pd3 cuboctahedra, and faces with eight PdHf6P3Pd3 cuboctahedra. There are two shorter (2.83 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are one shorter (2.42 Å) and two longer (2.45 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Hf, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdHf6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.85 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.63 Å. In the third Pd site, Pd is bonded to five Hf, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdHf5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.56 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Hf, five Pd, and three P atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Pd–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlCu by Materials Project

HfCuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Cu, and seven Al atoms. There are one shorter (3.12 Å) and two longer (3.18 Å) Hf–Hf bond lengths. There are three shorter (2.91 Å) and two longer (3.09 Å) Hf–Cu bond lengths. There are a spread of Hf–Al bond distances ranging from 3.02–3.08 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Cu, and five Al atoms. The Hf–Hf bond length is 3.02 Å. There are a spread of Hf–Cu bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Al bond distances ranging from 2.97–3.06 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Hf and six Al atoms to form CuHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Cu4 cuboctahedra, corners with fourteen CuHf6Al6 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with four equivalent CuHf6Al2Cu4 cuboctahedra, and faces with fourteen AlHf6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.51–2.64 Å. In the second Cu site, Cu is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with eight CuHf6Al6 cuboctahedra, corners with ten AlHf6Al2Cu4 cuboctahedra, edges with two equivalent CuHf6Al2Cu4 cuboctahedra, edges with four equivalent AlHf6Al4Cu2 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with ten CuHf6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.72 Å. Both Cu–Al bond lengths are 2.51 Å. In the third Cu site, Cu is bonded to six Hf, four equivalent Cu, and two equivalent Al atoms to form distorted CuHf6Al2Cu4 cuboctahedra that share corners with six CuHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Cu4 cuboctahedra, edges with six CuHf6Al6 cuboctahedra, faces with eight equivalent CuHf6Al2Cu4 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Cu, and two equivalent Al atoms to form distorted AlHf6Al2Cu4 cuboctahedra that share corners with four equivalent AlHf6Al4Cu2 cuboctahedra, corners with eight CuHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Cu4 cuboctahedra, faces with eight AlHf6Al2Cu4 cuboctahedra, and faces with twelve CuHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Hf, two equivalent Cu, and four Al atoms to form distorted AlHf6Al4Cu2 cuboctahedra that share corners with eight AlHf6Al2Cu4 cuboctahedra, corners with ten CuHf6Al2Cu4 cuboctahedra, edges with two equivalent AlHf6Al4Cu2 cuboctahedra, edges with four equivalent CuHf6Al2Cu4 cuboctahedra, faces with eight CuHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Cu4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.69 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlCo by Materials Project

HfCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Co, and seven Al atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Hf–Hf bond lengths. There are three shorter (2.77 Å) and two longer (3.07 Å) Hf–Co bond lengths. There are a spread of Hf–Al bond distances ranging from 2.97–3.06 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Co, and five Al atoms. The Hf–Hf bond length is 2.82 Å. There are a spread of Hf–Co bond distances ranging from 2.89–2.99 Å. There are a spread of Hf–Al bond distances ranging from 2.89–3.04 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Hf and six Al atoms to form distorted CoHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Co4 cuboctahedra, corners with six CoHf6Al6 cuboctahedra, edges with six CoHf6Al6 cuboctahedra, and faces with fourteen AlHf6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.48–2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Hf, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.46–2.68 Å. Both Co–Al bond lengths are 2.43 Å. In the third Co site, Co is bonded to six Hf, four equivalent Co, and two equivalent Al atoms to form distorted CoHf6Al2Co4 cuboctahedra that share corners with six CoHf6Al6 cuboctahedra, corners with twelve AlHf6Al2Co4 cuboctahedra, edges with six CoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Co, and two equivalent Al atoms to form distorted AlHf6Al2Co4 cuboctahedra that share corners with four CoHf6Al6 cuboctahedra, corners with four equivalent AlHf6Al4Co2 cuboctahedra, edges with six equivalent AlHf6Al2Co4 cuboctahedra, faces with six CoHf6Al6 cuboctahedra, and faces with eight AlHf6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded to six Hf, two equivalent Co, and four Al atoms to form distorted AlHf6Al4Co2 cuboctahedra that share corners with four equivalent CoHf6Al2Co4 cuboctahedra, corners with eight AlHf6Al2Co4 cuboctahedra, edges with two equivalent AlHf6Al4Co2 cuboctahedra, faces with six CoHf6Al6 cuboctahedra, and faces with ten AlHf6Al2Co4 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.64 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlRh by Materials Project

HfRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Rh, and four equivalent Al atoms. All Hf–Hf bond lengths are 3.20 Å. There are a spread of Hf–Rh bond distances ranging from 2.82–3.19 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Rh, and five Al atoms. The Hf–Hf bond length is 2.95 Å. There are a spread of Hf–Rh bond distances ranging from 3.01–3.06 Å. There are three shorter (3.03 Å) and two longer (3.16 Å) Hf–Al bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Hf and six Al atoms to form a mixture of distorted corner and edge-sharing RhHf6Al6 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.57–2.73 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.63–2.72 Å. Both Rh–Al bond lengths are 2.53 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four equivalent Rh, and two equivalent Al atoms. Both Rh–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Rh, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.76 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlPd by Materials Project

HfPdAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Pd, and seven Al atoms. There are one shorter (3.20 Å) and two longer (3.24 Å) Hf–Hf bond lengths. There are a spread of Hf–Pd bond distances ranging from 2.95–3.15 Å. There are a spread of Hf–Al bond distances ranging from 3.10–3.14 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Pd, and five Al atoms. The Hf–Hf bond length is 3.07 Å. There are two shorter (3.04 Å) and five longer (3.08 Å) Hf–Pd bond lengths. There are a spread of Hf–Al bond distances ranging from 3.04–3.13 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Hf and six Al atoms to form distorted PdHf6Al6 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with fourteen PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with four equivalent PdHf6Al2Pd4 cuboctahedra, and faces with six equivalent AlHf6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.58–2.71 Å. In the second Pd site, Pd is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with eight PdHf6Al6 cuboctahedra, edges with two equivalent PdHf6Al2Pd4 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with ten PdHf6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.62–2.71 Å. Both Pd–Al bond lengths are 2.58 Å. In the third Pd site, Pd is bonded to six Hf, four equivalent Pd, and two equivalent Al atoms to form distorted PdHf6Al2Pd4 cuboctahedra that share corners with four equivalent AlHf6Al2Pd4 cuboctahedra, corners with six PdHf6Al6 cuboctahedra, edges with six PdHf6Al6 cuboctahedra, faces with six equivalent AlHf6Al2Pd4 cuboctahedra, and faces with eight equivalent PdHf6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Hf, four Pd, and two equivalent Al atoms to form distorted AlHf6Al2Pd4 cuboctahedra that share corners with eight PdHf6Al6 cuboctahedra, edges with six equivalent AlHf6Al2Pd4 cuboctahedra, faces with two equivalent AlHf6Al2Pd4 cuboctahedra, and faces with twelve PdHf6Al6 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Al atoms. There are one shorter (2.58 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4CuSi3 by Materials Project

Hf4CuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Hf–Cu bond length is 2.79 Å. There are four shorter (2.71 Å) and two longer (2.92 Å) Hf–Si bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cu and five Si atoms. Both Hf–Cu bond lengths are 2.89 Å. There are one shorter (2.70 Å) and four longer (2.74 Å) Hf–Si bond lengths. In the third Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cu and three Si atoms. All Hf–Cu bond lengths are 2.74 Å. There are one shorter (2.71 Å) and two longer (2.89 Å) Hf–Si bond lengths. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. Cu is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Cu–Si bond lengths are 2.38 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlIr by Materials Project

HfIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Ir, and four equivalent Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Hf–Hf bond lengths. There are a spread of Hf–Ir bond distances ranging from 2.83–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Ir, and five Al atoms. The Hf–Hf bond length is 2.94 Å. There are a spread of Hf–Ir bond distances ranging from 3.01–3.07 Å. There are a spread of Hf–Al bond distances ranging from 3.03–3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Hf and six Al atoms to form distorted IrHf6Al6 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. There are a spread of Ir–Al bond distances ranging from 2.58–2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Hf, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.64–2.72 Å. Both Ir–Al bond lengths are 2.54 Å. In the third Ir site, Ir is bonded to six Hf, four equivalent Ir, and two equivalent Al atoms to form distorted IrHf6Al2Ir4 cuboctahedra that share corners with six IrHf6Al6 cuboctahedra and edges with six IrHf6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Ir, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.77 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGePd by Materials Project

HfPdGe crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to five Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.01–3.22 Å. There are a spread of Hf–Ge bond distances ranging from 2.78–2.83 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to seven Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 2.97–3.19 Å. There are a spread of Hf–Ge bond distances ranging from 2.82–2.85 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to six Pd and five Ge atoms. There are a spread of Hf–Pd bond distances ranging from 3.00–3.30 Å. There are a spread of Hf–Ge bond distances ranging from 2.76–2.85 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Hf, three Pd, and four Ge atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.52 Å) and three longer (2.62 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Hf, two equivalent Pd, and four Ge atoms. Both Pd–Pd bond lengths are 2.92 Å. There are a spread of Pd–Ge bond distances ranging from 2.54–2.67 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to seven Hf, one Pd, and four Ge atoms. There are one shorter (2.52 Å) and three longer (2.56 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf and five Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf and three Pd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlFe by Materials Project

Hf(Fe0.5Al0.5)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Fe, and five Al atoms. There are a spread of Hf–Hf bond distances ranging from 3.01–3.10 Å. There are a spread of Hf–Fe bond distances ranging from 2.95–3.00 Å. There are two shorter (2.95 Å) and three longer (3.02 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Fe, and seven Al atoms. There are a spread of Hf–Fe bond distances ranging from 2.84–3.04 Å. There are a spread of Hf–Al bond distances ranging from 2.87–3.09 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Hf, two equivalent Fe, and four Al atoms to form FeHf6Al4Fe2 cuboctahedra that share corners with four equivalent FeHf6Al2Fe4 cuboctahedra, corners with eight AlHf6Fe6 cuboctahedra, edges with six equivalent FeHf6Al4Fe2 cuboctahedra, faces with eight FeHf6Al4Fe2 cuboctahedra, and faces with twelve AlHf6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Al bond distances ranging from 2.53–2.57 Å. In the second Fe site, Fe is bonded to six Hf, four Fe, and two equivalent Al atoms to form FeHf6Al2Fe4 cuboctahedra that share corners with eight FeHf6Al4Fe2 cuboctahedra, corners with ten AlHf6Al4Fe2 cuboctahedra, edges with two equivalent FeHf6Al2Fe4 cuboctahedra, edges with four equivalent AlHf6Al4Fe2 cuboctahedra, faces with eight AlHf6Fe6 cuboctahedra, and faces with ten FeHf6Al4Fe2 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. There are one shorter (2.54 Å) and one longer (2.56 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Hf and six Fe atoms to form AlHf6Fe6 cuboctahedra that share corners with four equivalent FeHf6Al4Fe2 cuboctahedra, corners with fourteen AlHf6Fe6 cuboctahedra, edges with six AlHf6Fe6 cuboctahedra, faces with four equivalent AlHf6Al4Fe2 cuboctahedra, and faces with fourteen FeHf6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Hf, two equivalent Fe, and four Al atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with eight AlHf6Fe6 cuboctahedra, corners with ten FeHf6Al4Fe2 cuboctahedra, edges with two equivalent AlHf6Al4Fe2 cuboctahedra, edges with four equivalent FeHf6Al2Fe4 cuboctahedra, faces with eight FeHf6Al4Fe2 cuboctahedra, and faces with ten AlHf6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.53–2.57 Å. In the third Al site, Al is bonded to six Hf, two equivalent Fe, and four equivalent Al atoms to form AlHf6Al4Fe2 cuboctahedra that share corners with six AlHf6Fe6 cuboctahedra, corners with twelve FeHf6Al4Fe2 cuboctahedra, edges with six AlHf6Fe6 cuboctahedra, faces with eight equivalent AlHf6Al4Fe2 cuboctahedra, and faces with ten FeHf6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ni7 by Materials Project

Hf3Ni7 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 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 twelve Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.00 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to eleven Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.59–2.82 Å. In the third Hf site, Hf is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.60–2.81 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.56 Å. In the second Ni site, Ni is bonded to six Hf and six Ni atoms to form face-sharing NiHf6Ni6 cuboctahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four Ni atoms. There are two shorter (2.69 Å) and one longer (2.77 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.74–2.81 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and three Ni atoms. There are one shorter (2.43 Å) and one longer (2.59 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.61–2.85 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. The Ni–Ni bond length is 2.59 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf11Ga10 by Materials Project

Hf11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 3.03–3.23 Å. In the second Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted edge and face-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.62–3.09 Å. In the third Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.74–3.08 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–2.94 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Hf and four Ga atoms. There are two shorter (2.64 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Hf atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to eight Hf and two Ga atoms. The Ga–Ga bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Pb by Materials Project

Hf5Pb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with four equivalent PbHf8Pb4 cuboctahedra, edges with twenty HfHf12 cuboctahedra, a faceface with one PbHf8Pb4 cuboctahedra, and faces with seventeen HfHf12 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.11–3.20 Å. In the second Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf8Pb4 cuboctahedra, edges with sixteen HfHf12 cuboctahedra, faces with four equivalent PbHf8Pb4 cuboctahedra, and faces with fourteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. All Hf–Pb bond lengths are 3.33 Å. In the third Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, and faces with eighteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. Pb is bonded to eight equivalent Hf and four equivalent Pb atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, faces with eight equivalent PbHf8Pb4 cuboctahedra, and faces with ten HfHf12 cuboctahedra. All Pb–Pb bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗