Materials Data on NaZnF3 by Materials Project

Abstract

NaZnF3 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 2.31–2.81 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are two shorter (2.06 Å) and four longer (2.07 Å) Zn–F bond lengths. 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 Zn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Zn2+ atoms to form distorted corner-sharing FNa2Zn2 tetrahedra.