Materials Data on Mn3(OF2)2 by Materials Project

Abstract

Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Mn–O bond lengths are 1.92 Å. All Mn–F bond lengths are 2.08 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn+2.67+ atoms.