Materials Data on NaNiF3 by Materials Project

Abstract

NaNiF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.29–2.75 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. All Ni–F bond lengths are 2.03 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ni2+ atoms to form distorted corner-sharing FNa2Ni2 tetrahedra.