Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 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 one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.15–2.21 Å. In the second Mn+2.33+ site, Mn+2.33+ 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 42–50°. Both Mn–O bond lengths are 1.92 Å. There are two shorter (2.11 Å) and two longer (2.16 Å) Mn–F bond lengths. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are two shorter (2.10 Å) and four longer (2.15 Å) Mn–F bond lengths. 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 MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Mn–O bond length is 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.15 Å. O2- is bonded in a 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 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 3-coordinate geometry to three Mn+2.33+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms.