Materials Data on MgMoF5 by Materials Project

Abstract

MgMoF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.92–2.55 Å. Mo3+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–F bond distances ranging from 2.06–2.13 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Mo3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Mo3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Mo3+ atoms.