Materials Data on MnF3 by Materials Project

Abstract

MnF3 crystallizes in the monoclinic P2_1/m 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 4–23°. There are a spread of Mn–F bond distances ranging from 1.95–2.02 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 5–23°. There is four shorter (1.90 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.