DOI: 10.17188/1305748
title: Materials Data on Mn6O5F7 by Materials Project

description: Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.32 Å. In the second Mn+2.83+ site, Mn+2.83+ 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 48–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.19 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.17 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is two shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.07–2.15 Å. In the sixth Mn+2.83+ site, Mn+2.83+ 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 43–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.