DOI: 10.17188/1308283
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 a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are one shorter (2.00 Å) and two longer (2.03 Å) Mn–O bond lengths. There are two shorter (2.11 Å) and one longer (2.24 Å) Mn–F bond lengths. In the second 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 43–59°. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.20 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 corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is one shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 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 distorted corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.06 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.45 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is one shorter (1.92 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. 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 MnO4F2 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.88 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.19 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.91 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.23 Å. In the eighth 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 MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There is one shorter (1.94 Å) and two longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. In the ninth 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 MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are one shorter (2.00 Å) and one longer (2.01 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.05–2.15 Å. In the tenth Mn+2.83+ site, Mn+2.83+ 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 46–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Mn–F bond lengths. In the eleventh 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 43–56°. There are two shorter (2.00 Å) and one longer (2.02 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the twelfth 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 43–59°. 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 2.04–2.11 Å. There are ten 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 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 distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted 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 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 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. 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 distorted trigonal planar geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar 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.