DOI: 10.17188/1308309
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 to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. There are a spread of Mn–F bond distances ranging from 1.94–2.25 Å. 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 MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is one shorter (1.91 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.16 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 distorted edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 1.95–2.34 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.07–2.61 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 pentagonal pyramids that share corners with two equivalent MnO2F4 octahedra, a cornercorner with one MnO3F2 trigonal bipyramid, and an edgeedge with one MnO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–57°. There is one shorter (1.87 Å) and one longer (2.03 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.32 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There is one shorter (1.91 Å) and two longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.55 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.23 Å) and one longer (2.30 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. There are one shorter (2.08 Å) and one longer (2.26 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are one shorter (2.04 Å) and one longer (2.11 Å) Mn–F bond lengths. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with three MnO2F4 octahedra, corners with two equivalent MnO2F4 pentagonal pyramids, a cornercorner with one MnO3F2 trigonal bipyramid, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There is one shorter (1.87 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.48 Å. In the eleventh 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 44–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.34 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 2.24–2.59 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.35 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded to four Mn+2.83+ atoms to form distorted edge-sharing OMn4 tetrahedra. 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 non-coplanar geometry to three Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded to four Mn+2.83+ atoms to form distorted edge-sharing OMn4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 3-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 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 2-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 water-like geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate 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 distorted bent 150 degrees geometry to two Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 2-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.