Materials Data on NaMgF3 by Materials Project

Abstract

NaMgF3 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 2.31–2.58 Å. Mg2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.00 Å) and four longer (2.03 Å) Mg–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 Mg2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Mg2+ atoms to form distorted corner-sharing FNa2Mg2 tetrahedra.