Materials Data on MoF5 by Materials Project

Abstract

MoF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoF5 ribbons oriented in the (0, 0, 1) direction. Mo5+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–F bond distances ranging from 1.87–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms.