Materials Data on MgWF5 by Materials Project

Abstract

MgWF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mg–F bond distances ranging from 1.93–2.24 Å. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.10 Å) and two longer (2.16 Å) W–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent W3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one W3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one W3+ atom.