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DOE OSTI2020

Materials Data on NiF4 by Materials Project

NiF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two NiF4 clusters. Ni4+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.75 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(NF2)2 by Materials Project

NiF4N2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ammonia molecules and two NiF4 sheets oriented in the (0, 0, 1) direction. In each NiF4 sheet, Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.90 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni2+ atom.

36 MATERIALS SCIENCE↗