DOI: 10.17188/1306317
title: Materials Data on Mn12O7F17 by Materials Project

description: Mn12O7F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to six F1- atoms to form distorted corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–F bond distances ranging from 2.06–2.25 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.15 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. 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 2.00–2.24 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. The Mn–O bond length is 2.04 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with six MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.23 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.27 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnF6 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.13 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (1.96 Å) and one longer (2.05 Å) Mn–O bond lengths. There are two shorter (2.11 Å) and one longer (2.20 Å) Mn–F bond lengths. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.30 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.96 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.13 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.37 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. 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 2.02–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.