Materials Data on Mn12O7F17 by Materials Project

Abstract

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 one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. 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 1.99–2.24 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.24 Å. In the fourth 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 2.15 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.34 Å. In the fifth Mn+2.58+ site, Mn+2.58+ 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 1.93–2.00 Å. There are one shorter (2.10 Å) and one longer (2.13 Å) Mn–F bond lengths. 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 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.58 Å. In the seventh Mn+2.58+ site, Mn+2.58+ 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 1.97–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.55 Å. In the eighth 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 MnOF5 octahedra and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.93 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.27 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two equivalent MnOF5 octahedra, a cornercorner with one MnO2F4 pentagonal pyramid, and an edgeedge with one MnO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.21 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 pentagonal pyramids that share corners with three MnOF5 octahedra and an edgeedge with one MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are one shorter (2.05 Å) and one longer (2.18 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.25 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnOF5 octahedra, a cornercorner with one MnO2F4 pentagonal pyramid, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.29 Å. In the twelfth 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 four MnO3F3 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four 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 planar 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 3-coordinate geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a 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 bent 150 degrees geometry to two 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 3-coordinate geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate 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 distorted 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 2-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate 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 3-coordinate geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.