DOI: 10.17188/1302797
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 two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.29 Å. In the second Mn+2.58+ site, Mn+2.58+ 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 42–64°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.44 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnOF5 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. The Mn–O bond length is 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.16 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There is one shorter (1.97 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.38 Å. In the fifth 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 MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There is one shorter (1.91 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.93–2.21 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.30 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.71 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 eight MnO2F4 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are one shorter (2.02 Å) and one longer (2.05 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 1.97–2.25 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The Mn–O bond length is 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.23 Å. In the ninth Mn+2.58+ site, Mn+2.58+ 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 38–60°. There is two shorter (1.93 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.30 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. The Mn–O bond length is 1.94 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.30 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There is one shorter (1.94 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.52 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with six MnO3F3 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. Both Mn–O bond lengths are 2.12 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.30 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 tetrahedral geometry to four 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 distorted bent 120 degrees 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 2-coordinate geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate 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 3-coordinate geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.58+ atoms.