DOI: 10.17188/1754218
title: Materials Data on Mn6O5F7 by Materials Project

description: Mn6O5F7 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 in a 5-coordinate geometry to two O2- and three F1- atoms. 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 1.94–2.18 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted edge-sharing MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.09 Å. There are one shorter (2.06 Å) and one longer (2.30 Å) Mn–F bond lengths. In the third Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are one shorter (1.95 Å) and one longer (2.28 Å) Mn–F bond lengths. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There is one shorter (1.89 Å) and one longer (2.02 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.90–2.15 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 32–59°. There is one shorter (1.92 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.95–2.37 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form edge-sharing MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.22 Å. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.57 Å. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. There are a spread of Mn–F bond distances ranging from 2.15–2.43 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is two shorter (1.93 Å) and one longer (1.98 Å) Mn–O bond length. There are one shorter (2.01 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Mn–O bond distances ranging from 2.29–2.46 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.27 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.63 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four 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 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to four 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 tetrahedral geometry to four Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a 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 2-coordinate 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 distorted T-shaped 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 distorted single-bond geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two 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 linear geometry to two 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 2-coordinate geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Mn+2.83+ atoms.