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DOE OSTI2020

Materials Data on DyFeNi by Materials Project

DyFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Dy–Dy bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Dy–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.11 Å) Dy–Ni bond lengths. Fe is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Ni atoms to form FeDy6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiDy6Fe4Ni2 cuboctahedra, corners with ten equivalent FeDy6Fe2Ni4 cuboctahedra, edges with six equivalent FeDy6Fe2Ni4 cuboctahedra, faces with six equivalent FeDy6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiDy6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. All Fe–Ni bond lengths are 2.56 Å. Ni is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Ni atoms to form NiDy6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeDy6Fe2Ni4 cuboctahedra, corners with ten equivalent NiDy6Fe4Ni2 cuboctahedra, edges with six equivalent NiDy6Fe4Ni2 cuboctahedra, faces with six equivalent NiDy6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeDy6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe3Ni by Materials Project

Dy2Fe3Ni is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Ni atoms. There are six shorter (3.00 Å) and three longer (3.07 Å) Dy–Fe bond lengths. All Dy–Ni bond lengths are 2.98 Å. Fe is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Ni atoms to form FeDy6Fe4Ni2 cuboctahedra that share corners with four equivalent NiDy6Fe6 cuboctahedra, corners with fourteen equivalent FeDy6Fe4Ni2 cuboctahedra, edges with six equivalent FeDy6Fe4Ni2 cuboctahedra, faces with six equivalent NiDy6Fe6 cuboctahedra, and faces with twelve equivalent FeDy6Fe4Ni2 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. Both Fe–Ni bond lengths are 2.60 Å. Ni is bonded to six equivalent Dy and six equivalent Fe atoms to form NiDy6Fe6 cuboctahedra that share corners with six equivalent NiDy6Fe6 cuboctahedra, corners with twelve equivalent FeDy6Fe4Ni2 cuboctahedra, edges with six equivalent NiDy6Fe6 cuboctahedra, and faces with eighteen equivalent FeDy6Fe4Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFeNi4 by Materials Project

DyFeNi4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Dy–Fe bond lengths are 2.85 Å. There are three shorter (2.85 Å) and twelve longer (3.15 Å) Dy–Ni bond lengths. Fe is bonded to three equivalent Dy and nine Ni atoms to form distorted FeDy3Ni9 cuboctahedra that share corners with twenty-one NiDy3Fe3Ni6 cuboctahedra, edges with six equivalent FeDy3Ni9 cuboctahedra, faces with two equivalent FeDy3Ni9 cuboctahedra, and faces with twenty-one NiDy3Fe3Ni6 cuboctahedra. There are six shorter (2.43 Å) and three longer (2.85 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Dy, three equivalent Fe, and six equivalent Ni atoms to form distorted NiDy3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeDy3Ni9 cuboctahedra, corners with twelve equivalent NiDy4Fe2Ni6 cuboctahedra, edges with six equivalent NiDy3Fe3Ni6 cuboctahedra, faces with three equivalent FeDy3Ni9 cuboctahedra, and faces with twenty NiDy3Fe3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the second Ni site, Ni is bonded to four equivalent Dy, two equivalent Fe, and six Ni atoms to form NiDy4Fe2Ni6 cuboctahedra that share corners with four equivalent FeDy3Ni9 cuboctahedra, corners with twenty NiDy3Fe3Ni6 cuboctahedra, edges with ten equivalent NiDy4Fe2Ni6 cuboctahedra, faces with six equivalent FeDy3Ni9 cuboctahedra, and faces with sixteen NiDy3Fe3Ni6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗