Materials Data on Mn2OF3 by Materials Project

Abstract

Mn2OF3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. Both Mn–O bond lengths are 2.01 Å. There are two shorter (2.10 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (2.06 Å) and two longer (2.12 Å) Mn–F bond lengths. In the third Mn+2.50+ site, Mn+2.50+ 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 44–59°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.