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DOE OSTI2020

Materials Data on TaGaNi2 by Materials Project

TaNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Ta–Ni bond lengths are 2.59 Å. All Ta–Ga bond lengths are 2.99 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.59 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaGaNi6 by Materials Project

TaNi6Ga is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. All Ta–Ni bond lengths are 2.56 Å. 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 TaNi12 cuboctahedra, edges with sixteen equivalent NiTa2Ga2Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiTa2Ga2Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to two equivalent Ta, eight Ni, and two equivalent Ga atoms to form distorted NiTa2Ga2Ni8 cuboctahedra that share corners with twelve equivalent NiTa2Ga2Ni8 cuboctahedra, edges with four equivalent TaNi12 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Ga bond lengths are 2.55 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent TaNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, faces with two equivalent TaNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2GaNi3 by Materials Project

Ta2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Ni, and three equivalent Ga atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Ta–Ta bond lengths. There are three shorter (2.77 Å) and six longer (2.87 Å) Ta–Ni bond lengths. All Ta–Ga bond lengths are 2.87 Å. Ni is bonded to six equivalent Ta, four equivalent Ni, and two equivalent Ga atoms to form NiTa6Ga2Ni4 cuboctahedra that share corners with four equivalent GaTa6Ni6 cuboctahedra, corners with fourteen equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent NiTa6Ga2Ni4 cuboctahedra, faces with six equivalent GaTa6Ni6 cuboctahedra, and faces with twelve equivalent NiTa6Ga2Ni4 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.43 Å. Ga is bonded to six equivalent Ta and six equivalent Ni atoms to form GaTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa6Ga2Ni4 cuboctahedra, edges with six equivalent GaTa6Ni6 cuboctahedra, faces with two equivalent GaTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa6Ga2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗