DOI: 10.17188/1268380
title: Materials Data on Mn6O7F5 by Materials Project

description: Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mn–O bond distances ranging from 2.00–2.03 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ 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 42–56°. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the third Mn+3.17+ site, Mn+3.17+ 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 45–61°. There is one shorter (1.93 Å) and two longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.10 Å. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are one shorter (2.04 Å) and one longer (2.12 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Mn–F bond lengths. In the sixth Mn+3.17+ site, Mn+3.17+ 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 is two shorter (1.94 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.