DOI: 10.17188/1294202
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 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 45–57°. There is one shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are one shorter (1.97 Å) and two longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.12–2.32 Å. In the third 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 46–53°. There is one shorter (1.93 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.11 Å. In the fourth Mn+2.83+ site, Mn+2.83+ 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 45–57°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.25 Å. In the fifth Mn+2.83+ site, Mn+2.83+ 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 46–56°. There is one shorter (1.93 Å) and two longer (2.02 Å) Mn–O bond length. There are one shorter (2.08 Å) and two longer (2.27 Å) Mn–F bond lengths. In the sixth 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 44–59°. There is one shorter (1.93 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate 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.