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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on SmGa3Ni by Materials Project

SmNiGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Sm–Ni bond lengths are 3.33 Å. There are a spread of Sm–Ga bond distances ranging from 3.13–3.33 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Sm and five Ga atoms. There are one shorter (2.32 Å) and four longer (2.39 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 120 degrees geometry to four equivalent Sm, two equivalent Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa3Ni by Materials Project

SmNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Sm–Ni bond lengths are 3.35 Å. There are eight shorter (3.15 Å) and four longer (3.35 Å) Sm–Ga bond lengths. Ni is bonded to four equivalent Sm and eight Ga atoms to form distorted NiSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiSm4Ga8 cuboctahedra, edges with two equivalent GaSm4Ga4Ni4 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.90 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Ni, and three Ga atoms. All Ga–Ga bond lengths are 2.49 Å. In the second Ga site, Ga is bonded to four equivalent Sm, four equivalent Ni, and four equivalent Ga atoms to form GaSm4Ga4Ni4 cuboctahedra that share corners with four equivalent NiSm4Ga8 cuboctahedra, corners with twelve equivalent GaSm4Ga4Ni4 cuboctahedra, edges with two equivalent NiSm4Ga8 cuboctahedra, faces with four equivalent NiSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗