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DOE OSTI2020

Materials Data on GaNi2 by Materials Project

NiNiGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six equivalent Ga atoms. There are two shorter (2.51 Å) and six longer (2.65 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.65 Å. In the second Ni site, Ni is bonded to six equivalent Ni and five equivalent Ga atoms to form a mixture of distorted face and corner-sharing NiGa5Ni6 trigonal bipyramids. There are three shorter (2.34 Å) and two longer (2.51 Å) Ni–Ga bond lengths. Ga is bonded in a 11-coordinate geometry to eleven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GaNi2)2 by Materials Project

La3(Ni2Ga)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.09 Å. There are a spread of La–Ga bond distances ranging from 3.19–3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.26 Å. There are four shorter (3.46 Å) and two longer (3.49 Å) La–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four La, three Ni, and three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are two shorter (2.46 Å) and one longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.68 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded in a 12-coordinate geometry to seven La and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi2 by Materials Project

NiNiGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ni is bonded to nine equivalent Ni and three equivalent Ga atoms to form distorted NiGa3Ni9 cuboctahedra that share corners with three equivalent GaGa6Ni6 cuboctahedra, corners with nine equivalent NiGa3Ni9 cuboctahedra, edges with nine equivalent GaGa6Ni6 cuboctahedra, edges with fifteen equivalent NiGa3Ni9 cuboctahedra, faces with six equivalent GaGa6Ni6 cuboctahedra, and faces with twelve equivalent NiGa3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.74 Å. There are two shorter (2.48 Å) and one longer (2.50 Å) Ni–Ga bond lengths. Ga is bonded to six equivalent Ni and six equivalent Ga atoms to form distorted GaGa6Ni6 cuboctahedra that share corners with six equivalent NiGa3Ni9 cuboctahedra, corners with six equivalent GaGa6Ni6 cuboctahedra, edges with six equivalent GaGa6Ni6 cuboctahedra, edges with eighteen equivalent NiGa3Ni9 cuboctahedra, faces with six equivalent GaGa6Ni6 cuboctahedra, and faces with twelve equivalent NiGa3Ni9 cuboctahedra. There are four shorter (2.67 Å) and two longer (2.74 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗