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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YFeNi by Materials Project

YFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Ni atoms. There are two shorter (3.01 Å) and four longer (3.04 Å) Y–Fe bond lengths. There are four shorter (2.94 Å) and two longer (3.09 Å) Y–Ni bond lengths. Fe is bonded to six equivalent Y, two equivalent Fe, and four equivalent Ni atoms to form FeY6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiY6Fe4Ni2 cuboctahedra, corners with ten equivalent FeY6Fe2Ni4 cuboctahedra, edges with six equivalent FeY6Fe2Ni4 cuboctahedra, faces with six equivalent FeY6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiY6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. All Fe–Ni bond lengths are 2.58 Å. Ni is bonded to six equivalent Y, four equivalent Fe, and two equivalent Ni atoms to form NiY6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeY6Fe2Ni4 cuboctahedra, corners with ten equivalent NiY6Fe4Ni2 cuboctahedra, edges with six equivalent NiY6Fe4Ni2 cuboctahedra, faces with six equivalent NiY6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeY6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFeNi4 by Materials Project

YFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Y–Fe bond lengths are 2.86 Å. There are three shorter (2.86 Å) and twelve longer (3.16 Å) Y–Ni bond lengths. Fe is bonded to three equivalent Y and nine Ni atoms to form distorted FeY3Ni9 cuboctahedra that share corners with twenty-one NiY3Fe3Ni6 cuboctahedra, edges with six equivalent FeY3Ni9 cuboctahedra, faces with two equivalent FeY3Ni9 cuboctahedra, and faces with twenty-one NiY3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Y, three equivalent Fe, and six equivalent Ni atoms to form distorted NiY3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeY3Ni9 cuboctahedra, corners with twelve equivalent NiY4Fe2Ni6 cuboctahedra, edges with six equivalent NiY3Fe3Ni6 cuboctahedra, faces with three equivalent FeY3Ni9 cuboctahedra, and faces with twenty NiY3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Y, two equivalent Fe, and six Ni atoms to form NiY4Fe2Ni6 cuboctahedra that share corners with four equivalent FeY3Ni9 cuboctahedra, corners with twenty NiY3Fe3Ni6 cuboctahedra, edges with ten equivalent NiY4Fe2Ni6 cuboctahedra, faces with six equivalent FeY3Ni9 cuboctahedra, and faces with sixteen NiY3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗