Materials Data on MnOF by Materials Project

Abstract

MnOF is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.95 Å) and one longer (2.02 Å) Mn–O bond length. There are two shorter (2.05 Å) and one longer (2.15 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.86 Å) and two longer (1.97 Å) Mn–O bond length. There are two shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.11 Å. In the fifth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There is one shorter (1.95 Å) and two longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms.