Materials Data on MnOF by Materials Project

Abstract

MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.11 Å. 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 44–57°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.23 Å) and one longer (2.24 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 45–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.10 Å. There are four 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 distorted trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a distorted 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. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.