Materials Data on MgMoF5 by Materials Project

Abstract

MgMoF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 1.93–2.63 Å. Mo3+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–F bond distances ranging from 2.08–2.14 Å. 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 Mo3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ and one Mo3+ atom.