Materials Data on MnF3 by Materials Project

Abstract

MnF3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–F bond distances ranging from 1.85–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–F bond distances ranging from 1.89–2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms.