Materials Data on Mn3(OF2)2 by Materials Project

Abstract

Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Mn–O bond lengths are 1.97 Å. All Mn–F bond lengths are 2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Mn–O bond length is 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Mn–O bond lengths are 1.99 Å. There are two shorter (2.15 Å) and two longer (2.19 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.