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DOE OSTI2020

Materials Data on Fe3NiN by Materials Project

Fe3NiN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Fe3Ni framework. In the Fe3Ni framework, Fe is bonded in a linear geometry to two equivalent Ni atoms. Both Fe–Ni bond lengths are 2.15 Å. Ni is bonded to six equivalent Fe atoms to form corner-sharing NiFe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3NiN by Materials Project

Fe3NiN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Ni and two equivalent N atoms. All Fe–Ni bond lengths are 2.67 Å. Both Fe–N bond lengths are 1.89 Å. Ni is bonded to twelve equivalent Fe atoms to form NiFe12 cuboctahedra that share corners with twelve equivalent NiFe12 cuboctahedra, faces with six equivalent NiFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent NiFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiN by Materials Project

FeNiN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Fe–N bond lengths are 1.98 Å. Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.87 Å. N3- is bonded to four equivalent Fe2+ and two equivalent Ni1+ atoms to form a mixture of edge and corner-sharing NFe4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗