DOI: 10.17188/1308311
title: Materials Data on Mn6O5F7 by Materials Project

description: Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.29 Å. In the second 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 49–56°. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.05–2.17 Å. In the third 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 MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.25 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 45–65°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.20 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 MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There is one shorter (1.90 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.22 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 40–59°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.09–2.21 Å. In the seventh 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 (1.96 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the eighth 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 45–59°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.21 Å. In the ninth 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 49–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the tenth 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 40–56°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.08 Å. In the eleventh 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 47–58°. 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 2.03–2.16 Å. In the twelfth 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 41–65°. There are one shorter (2.06 Å) and one longer (2.13 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.07–2.18 Å. There are ten 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 trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted 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. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen 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 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 distorted trigonal non-coplanar 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 distorted trigonal planar 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. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.