Materials Data on NiNF3 by Materials Project

Abstract

(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.