Materials Data on MgFeF5 by Materials Project

Abstract

MgFeF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.94–2.60 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.90–2.01 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Fe3+ atoms.