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DOE OSTI2020

Materials Data on FeNi2 by Materials Project

FeNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded in a 12-coordinate geometry to four equivalent Fe and twelve equivalent Ni atoms. All Fe–Fe bond lengths are 2.84 Å. All Fe–Ni bond lengths are 2.72 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiFe6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.32 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeNi2(CN)6 by Materials Project

Ni2Fe(CN)6 is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four iron molecules, four nickel molecules, and four Ni(CN)6 clusters. In each Ni(CN)6 cluster, Ni2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ni–N bond lengths are 1.96 Å. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ni2+ and one C+1.83+ atom.

36 MATERIALS SCIENCE↗