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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↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent NiHf4Ni8 cuboctahedra, corners with nine HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are nine shorter (2.64 Å) and three longer (2.68 Å) Hf–Ni bond lengths. In the second Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with six equivalent HfNi12 cuboctahedra, corners with twelve NiHf4Ni8 cuboctahedra, edges with eighteen NiHf4Ni8 cuboctahedra, faces with eight HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. In the third Hf site, Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with twelve HfNi12 cuboctahedra, edges with twenty-four NiHf4Ni8 cuboctahedra, faces with six equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. All Hf–Ni bond lengths are 2.64 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the second Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four HfNi12 cuboctahedra, corners with fourteen NiHf4Ni8 cuboctahedra, edges with six HfNi12 cuboctahedra, edges with twelve NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with sixteen NiHf4Ni8 cuboctahedra. Both Ni–Hf bond lengths are 2.63 Å. There are a spread of Ni–Ni bond distances ranging from 2.57–2.65 Å. In the third Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.80 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with twelve NiHf4Ni8 cuboctahedra, edges with eight HfNi12 cuboctahedra, edges with sixteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fourteen NiHf4Ni8 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.80 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.80 Å. In the sixth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with two equivalent HfNi12 cuboctahedra, corners with thirteen NiHf4Ni8 cuboctahedra, edges with seven HfNi12 cuboctahedra, edges with fourteen NiHf4Ni8 cuboctahedra, faces with four HfNi12 cuboctahedra, and faces with fifteen NiHf4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiRu by Materials Project

HfRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Ru bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.74 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.89–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.75 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.85–2.95 Å. There are four shorter (2.72 Å) and one longer (2.93 Å) Hf–Si bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.57 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCo3B2 by Materials Project

HfCo3B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Hf and twelve Co atoms to form distorted corner-sharing HfHf2Co12 cuboctahedra. Both Hf–Hf bond lengths are 2.99 Å. There are six shorter (2.73 Å) and six longer (2.85 Å) Hf–Co bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two Hf, twelve Co, and six equivalent B atoms. The Hf–Hf bond length is 3.09 Å. There are a spread of Hf–Co bond distances ranging from 2.73–3.01 Å. All Hf–B bond lengths are 2.62 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four equivalent B atoms. All Co–B bond lengths are 2.21 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four equivalent B atoms. All Co–B bond lengths are 2.04 Å. B is bonded in a 9-coordinate geometry to two equivalent Hf, six Co, and one B atom. The B–B bond length is 2.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3SiMo8 by Materials Project

Hf3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 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 Mo and three equivalent Si atoms. There are three shorter (3.00 Å) and nine longer (3.12 Å) Hf–Mo bond lengths. All Hf–Si bond lengths are 3.26 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.09 Å) and nine longer (3.13 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Hf–Mo bond distances ranging from 3.09–3.14 Å. The Hf–Si bond length is 3.19 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Si atoms to form MoHf3Si3Mo6 cuboctahedra that share corners with twelve MoHf4Si2Mo6 cuboctahedra, edges with six equivalent MoHf3Si3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.64 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.14 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5SiMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Si3Mo6 cuboctahedra. There are three shorter (2.67 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Si atoms to form MoHf4Si2Mo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf5SiMo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.74 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.09 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Si atom to form MoHf5SiMo6 cuboctahedra that share corners with eighteen MoHf3Si3Mo6 cuboctahedra, edges with six MoHf4Si2Mo6 cuboctahedra, and faces with eighteen MoHf3Si3Mo6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.06 Å. Si is bonded in a 1-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3GeMo8 by Materials Project

Hf3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 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 Mo and three equivalent Ge atoms. There are a spread of Hf–Mo bond distances ranging from 3.03–3.14 Å. All Hf–Ge bond lengths are 3.27 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.10 Å) and nine longer (3.14 Å) Hf–Mo bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Hf–Mo bond distances ranging from 3.08–3.15 Å. The Hf–Ge bond length is 3.22 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Hf, six Mo, and three equivalent Ge atoms to form MoHf3Ge3Mo6 cuboctahedra that share corners with twelve MoHf4Ge2Mo6 cuboctahedra, edges with six equivalent MoHf3Ge3Mo6 cuboctahedra, and faces with twenty MoHf6Mo6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) Mo–Mo bond lengths. All Mo–Ge bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form MoHf6Mo6 cuboctahedra that share corners with twelve MoHf5GeMo6 cuboctahedra, edges with six equivalent MoHf6Mo6 cuboctahedra, and faces with twenty MoHf3Ge3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.70 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Hf, six Mo, and two equivalent Ge atoms to form MoHf4Ge2Mo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf5GeMo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Ge bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Hf, six Mo, and one Ge atom to form MoHf5GeMo6 cuboctahedra that share corners with eighteen MoHf3Ge3Mo6 cuboctahedra, edges with six MoHf4Ge2Mo6 cuboctahedra, and faces with eighteen MoHf3Ge3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) Mo–Mo bond lengths. The Mo–Ge bond length is 3.09 Å. Ge is bonded in a 4-coordinate geometry to four Hf and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ScGa12 by Materials Project

ScHf3Ga12 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, a faceface with one HfGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.81–3.05 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.05 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.82–3.06 Å. In the third Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, a faceface with one ScGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.03 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.99 Å. In the second Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form distorted GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf2Sc2Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.95 Å. In the third Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.94 Å. In the fourth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sc and eight Ga atoms. All Ga–Ga bond lengths are 2.98 Å. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.97 Å. In the seventh Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å. In the eighth Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Hf3OF17 by Materials Project

K5Hf3OF17 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to one O and eight F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.61–3.20 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of K–F bond distances ranging from 2.62–3.01 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of K–F bond distances ranging from 2.71–2.83 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to seven F atoms to form a mixture of edge and corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.00–2.18 Å. In the second Hf site, Hf is bonded to seven F atoms to form distorted corner-sharing HfF7 pentagonal bipyramids. There are a spread of Hf–F bond distances ranging from 2.01–2.18 Å. O is bonded in a 2-coordinate geometry to two equivalent K atoms. There are ten inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Hf atoms. In the third F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom. In the fourth F site, F is bonded in a 1-coordinate geometry to four equivalent K and one Hf atom. In the fifth F site, F is bonded to three K and one Hf atom to form distorted corner-sharing FK3Hf tetrahedra. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Hf atom. In the seventh F site, F is bonded in a linear geometry to two Hf atoms. In the eighth F site, F is bonded in a 4-coordinate geometry to three K and one Hf atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Hf atom. In the tenth F site, F is bonded in a 1-coordinate geometry to three K and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiOs by Materials Project

HfOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.85–2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.95 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to four Os and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Os bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.73 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.88–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Hf, one Os, and four Si atoms. The Os–Os bond length is 2.87 Å. There are a spread of Os–Si bond distances ranging from 2.47–2.55 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to six Hf, two equivalent Os, and four Si atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Os–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Os atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Os atoms.

36 MATERIALS SCIENCE↗