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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfGa2Ni by Materials Project

HfNiGa2 crystallizes in the tetragonal I4mm 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 four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.67 Å. There are four shorter (2.92 Å) and four longer (3.04 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.92 Å. There are four shorter (2.92 Å) and four longer (2.94 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.68–2.83 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.34 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Hf and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Ni, and three Ga atoms. There are two shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.89 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaNi2 by Materials Project

HfNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Hf–Ni bond lengths are 2.63 Å. All Hf–Ga bond lengths are 3.04 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.63 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa5Ni by Materials Project

HfNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form distorted HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.98 Å) Hf–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded to four equivalent Hf and eight equivalent Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(GaNi4)3 by Materials Project

Hf(Ni4Ga)3 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ni atoms to form HfNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiHf2Ga2Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent HfNi12 cuboctahedra, and faces with eight equivalent NiHf2Ga2Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.63 Å) Hf–Ni bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to four equivalent Hf and eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.63 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with eight NiGa4Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiHf2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with thirteen NiGa4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ga bond lengths are 2.57 Å. In the fourth Ni site, Ni is bonded to two equivalent Hf, eight Ni, and two equivalent Ga atoms to form distorted NiHf2Ga2Ni8 cuboctahedra that share corners with twelve NiHf2Ga2Ni8 cuboctahedra, edges with four equivalent HfNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with twelve NiGa4Ni8 cuboctahedra, faces with two equivalent HfNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. Both Ni–Ga bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiHf2Ga2Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent HfNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty NiHf2Ga2Ni8 cuboctahedra, a faceface with one HfNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Ga16Ni7 by Materials Project

Hf6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 3.10 Å. There are four shorter (2.78 Å) and four longer (3.06 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted corner and face-sharing NiHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.65 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Hf, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaNi by Materials Project

HfNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.75 Å) Hf–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.96 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.57 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Ni atoms.

36 MATERIALS SCIENCE↗