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All sourcesNASA NTRSDOE OSTI
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 Hf8Ni21 by Materials Project

Hf8Ni21 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.62–2.91 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to thirteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.61–3.10 Å. In the third 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 2.59–2.86 Å. In the fourth 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 2.59–2.76 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Hf and eight Ni atoms to form face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.58 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.67 Å. In the third Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.53 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to four Hf and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.79 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.50–2.70 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to five Hf and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.74 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.82 Å. In the ninth Ni site, Ni is bonded to five Hf and seven Ni atoms to form distorted NiHf5Ni7 cuboctahedra that share a cornercorner with one NiHf5Ni7 cuboctahedra, an edgeedge with one NiHf5Ni7 cuboctahedra, and faces with four NiHf4Ni8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.58 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded in a 5-coordinate geometry to five Hf and four Ni atoms. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Hf and eight Ni atoms. The Ni–Ni bond length is 2.44 Å.

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 HfNi2 by Materials Project

HfNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Hf–Ni bond lengths are 2.87 Å. Ni is bonded to six equivalent Hf and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiHf6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni by Materials Project

Hf2Ni is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni atoms. All Hf–Ni bond lengths are 2.73 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi5 by Materials Project

HfNi5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.76 Å) and four longer (2.88 Å) Hf–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Hf and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiHf3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.76 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Hf and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi3 by Materials Project

HfNi3 is beta Cu3Ti-like structured and 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 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 equivalent HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.66 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 NiHf4Ni8 cuboctahedra, corners with nine equivalent HfNi12 cuboctahedra, edges with twenty-one NiHf4Ni8 cuboctahedra, faces with seven HfNi12 cuboctahedra, and faces with twelve NiHf4Ni8 cuboctahedra. There are a spread of Hf–Ni bond distances ranging from 2.63–2.68 Å. There are ten 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 equivalent 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 four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the second 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 2.47–2.79 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 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. The Ni–Hf bond length is 2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the fourth 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. The Ni–Ni bond length is 2.58 Å. In the fifth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent 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 two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are one shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. 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. There are a spread of Ni–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the seventh 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–Hf bond distances ranging from 2.63–2.66 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the eighth 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 two shorter (2.63 Å) and one longer (2.64 Å) Ni–Hf bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.47–2.79 Å. In the ninth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent 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 two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are four shorter (2.58 Å) and four longer (2.63 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Hf and eight Ni atoms to form distorted NiHf4Ni8 cuboctahedra that share corners with four equivalent 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 two shorter (2.63 Å) and two longer (2.68 Å) Ni–Hf bond lengths. There are three shorter (2.58 Å) and two longer (2.63 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfNi by Materials Project

HfNi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.72 Å. Ni is bonded in a 7-coordinate geometry to seven equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ni by Materials Project

Hf3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ni atoms to form distorted HfHf8Ni4 cuboctahedra that share corners with four equivalent NiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Ni4 cuboctahedra, edges with six equivalent NiHf12 cuboctahedra, edges with twelve equivalent HfHf8Ni4 cuboctahedra, faces with four equivalent NiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Ni4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 2.87–3.06 Å. There are two shorter (2.96 Å) and two longer (3.00 Å) Hf–Ni bond lengths. Ni is bonded to twelve equivalent Hf atoms to form NiHf12 cuboctahedra that share corners with six equivalent NiHf12 cuboctahedra, corners with twelve equivalent HfHf8Ni4 cuboctahedra, edges with eighteen equivalent HfHf8Ni4 cuboctahedra, faces with eight equivalent NiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Ni by Materials Project

Hf3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ni atoms to form distorted HfHf8Ni4 cuboctahedra that share corners with twelve equivalent HfHf8Ni4 cuboctahedra, edges with eight equivalent NiHf12 cuboctahedra, edges with sixteen equivalent HfHf8Ni4 cuboctahedra, faces with four equivalent NiHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Ni4 cuboctahedra. All Hf–Hf bond lengths are 3.00 Å. All Hf–Ni bond lengths are 3.00 Å. Ni is bonded to twelve equivalent Hf atoms to form NiHf12 cuboctahedra that share corners with twelve equivalent NiHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Ni4 cuboctahedra, faces with six equivalent NiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ni7 by Materials Project

Hf2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Hf–Ni bond distances ranging from 2.70–2.87 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are four shorter (2.35 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiHf4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.33–2.48 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Hf and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.71 Å.

36 MATERIALS SCIENCE↗