Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.21 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.13–2.23 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are four 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 distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.