Materials Data on Mn2O2F9 by Materials Project

Abstract

Mn2F9O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight oxygen molecules and two Mn2F9 ribbons oriented in the (0, 0, 1) direction. In each Mn2F9 ribbon, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Mn–F bond distances ranging from 1.78–1.93 Å. In the second Mn site, Mn is bonded to six F atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Mn–F bond distances ranging from 1.76–1.97 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Mn atom. In the second F site, F is bonded in a single-bond geometry to one Mn atom. In the third F site, F is bonded in a single-bond geometry to one Mn atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Mn atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Mn atoms. In the sixth F site, F is bonded in a single-bond geometry to one Mn atom. In the seventh F site, F is bonded in a single-bond geometry to one Mn atom. In the eighth F site, F is bonded in a single-bond geometry to one Mn atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Mn atoms.