Materials Data on NaNiF3 by Materials Project

Abstract

NaNiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.58 Å. Ni2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.01 Å) and four longer (2.05 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ni2+ atoms to form distorted corner-sharing FNa2Ni2 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ni2+ atoms.