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DOE OSTI2020

Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.90 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiF3 by Materials Project

NiF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 1.81 Å. In the second Ni3+ site, Ni3+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ni–F bond lengths are 2.01 Å. F1- is bonded in a distorted bent 150 degrees geometry to two Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiNF3 by Materials Project

(NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 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 Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗