Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.11 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. Both Mn–O bond lengths are 1.91 Å. All Mn–F bond lengths are 2.12 Å. In the fourth 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 equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Mn–F bond lengths. O2- is bonded in a 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.