Materials Data on MnF4 by Materials Project

Abstract

MnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Mn–F bond distances ranging from 1.78–1.90 Å. In the third Mn4+ site, Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.77 Å) and two longer (1.96 Å) Mn–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms.