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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga3Ni5Ge2 by Materials Project

Ni5Ga3Ge2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.63 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.61 Å. There are two shorter (2.44 Å) and one longer (2.73 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.46–2.60 Å. There are two shorter (2.46 Å) and one longer (2.66 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. Both Ni–Ga bond lengths are 2.53 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Ni and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Ni, four equivalent Ga, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ni and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi6Ge by Materials Project

Ni6GaGe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. 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 GeNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Ga bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Ge atoms to form NiGa2Ni8Ge2 cuboctahedra that share corners with twelve equivalent NiGa2Ni8Ge2 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Ga bond lengths are 2.53 Å. Both Ni–Ge bond lengths are 2.52 Å. Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent GaNi12 cuboctahedra, corners with eight equivalent GeNi12 cuboctahedra, edges with twenty-four NiNi8Ge4 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi4Ge3 by Materials Project

Ni4GaGe3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to one Ga and six equivalent Ge atoms. The Ni–Ga bond length is 2.45 Å. There are three shorter (2.44 Å) and three longer (2.62 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Ga and five equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.61 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.40–2.63 Å. Ga is bonded in a 7-coordinate geometry to seven Ni and six equivalent Ge atoms. All Ga–Ge bond lengths are 2.89 Å. Ge is bonded in a 9-coordinate geometry to seven Ni and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗