Materials Data on MnOF by Materials Project

Abstract

MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 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 corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.93 Å) and two longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.94 Å) and two longer (1.98 Å) Mn–O bond length. There are one shorter (2.02 Å) and two longer (2.16 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 corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.93 Å) and two longer (1.97 Å) Mn–O bond length. There are one shorter (1.99 Å) and two longer (2.17 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.