DOI: 10.17188/1292746
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 twelve inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ 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 46–63°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are one shorter (2.10 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second 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 46–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. There are one shorter (2.12 Å) and one longer (2.25 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ 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 43–63°. There is two shorter (1.97 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.12 Å. In the fourth 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 MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are one shorter (1.97 Å) and one longer (2.19 Å) Mn–F bond lengths. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.94 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.12 Å. In the sixth Mn+3.17+ site, Mn+3.17+ 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 44–63°. There is one shorter (1.92 Å) and two longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.12 Å. In the seventh 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 MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is two shorter (1.95 Å) and two longer (2.01 Å) Mn–O bond length. Both Mn–F bond lengths are 2.17 Å. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is three shorter (1.96 Å) and one longer (2.03 Å) Mn–O bond length. There are one shorter (2.11 Å) and one longer (2.15 Å) Mn–F bond lengths. In the ninth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There is two shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. There are one shorter (1.97 Å) and one longer (2.03 Å) Mn–F bond lengths. In the tenth Mn+3.17+ site, Mn+3.17+ 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 44–63°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.14 Å. In the eleventh 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 MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Mn–F bond lengths. In the twelfth Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–O bond distances ranging from 1.86–2.00 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) Mn–F bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted 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. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten 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 3-coordinate 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. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.