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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VGaNi2 by Materials Project

VNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All V–Ni bond lengths are 2.51 Å. Ni is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.51 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGaNi by Materials Project

VNiGa is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Ga atoms. All V–Ni bond lengths are 2.46 Å. All V–Ga bond lengths are 2.46 Å. Ni is bonded to four equivalent V and six equivalent Ga atoms to form distorted NiV4Ga6 tetrahedra that share corners with four equivalent GaV4Ni6 tetrahedra, corners with six equivalent NiV4Ga6 tetrahedra, edges with six equivalent GaV4Ni6 tetrahedra, and faces with twelve equivalent NiV4Ga6 tetrahedra. All Ni–Ga bond lengths are 2.84 Å. Ga is bonded to four equivalent V and six equivalent Ni atoms to form distorted GaV4Ni6 tetrahedra that share corners with four equivalent NiV4Ga6 tetrahedra, corners with six equivalent GaV4Ni6 tetrahedra, edges with six equivalent NiV4Ga6 tetrahedra, and faces with twelve equivalent GaV4Ni6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VGaNi6 by Materials Project

VNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra. There are eight shorter (2.48 Å) and four longer (2.52 Å) V–Ni bond lengths. There are three inequivalent Ni sites. In the first 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 VNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiV2Ga2Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to two equivalent V, eight Ni, and two equivalent Ga atoms to form distorted NiV2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiV2Ga2Ni8 cuboctahedra, edges with four equivalent VNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗