Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. The Mn–O bond length is 1.89 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.27 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.