Materials Data on Mn12O5F19 by Materials Project

Abstract

Mn12O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.42+ sites. In the first Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. 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 1.95–2.38 Å. In the second Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.33 Å. In the third Mn+2.42+ site, Mn+2.42+ 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 47–60°. 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 2.04–2.33 Å. In the fourth Mn+2.42+ site, Mn+2.42+ 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 43–56°. There are one shorter (2.03 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.01–2.24 Å. In the fifth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.63 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.61 Å. In the sixth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.57 Å. In the seventh Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.37 Å. In the eighth Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.33 Å. In the ninth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.14 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.58 Å. In the tenth Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnO2F4 octahedra and an edgeedge with one MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. 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 2.02–2.25 Å. In the eleventh Mn+2.42+ site, Mn+2.42+ 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 43–60°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.26 Å. In the twelfth Mn+2.42+ site, Mn+2.42+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Mn–O bond length is 2.11 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+2.42+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Mn+2.42+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Mn+2.42+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms.