DOI: 10.17188/1296500
title: Materials Data on Mn12O5F19 by Materials Project

description: 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 one O2- and six F1- atoms to form a mixture of distorted edge and corner-sharing MnOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–52°. The Mn–O bond length is 2.22 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.34 Å. In the second Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.94 Å) and one longer (2.05 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the third Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.06–2.26 Å. In the fourth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.43 Å. In the fifth 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 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.13–2.26 Å. In the sixth 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. There is one shorter (1.90 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.96–2.36 Å. In the seventh Mn+2.42+ site, Mn+2.42+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with four MnO2F4 octahedra, corners with two equivalent MnOF6 pentagonal bipyramids, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.11 Å. In the eighth 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 2.16–2.51 Å. In the ninth Mn+2.42+ site, Mn+2.42+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.86 Å) and one longer (1.92 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.99–2.51 Å. In the tenth 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 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.18–2.27 Å. In the eleventh Mn+2.42+ site, Mn+2.42+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is one shorter (1.91 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.25 Å. In the twelfth Mn+2.42+ site, Mn+2.42+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.13–2.70 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 tetrahedral geometry to four Mn+2.42+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 4-coordinate geometry to four 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 distorted rectangular see-saw-like geometry to four Mn+2.42+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.42+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn+2.42+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn+2.42+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar 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 2-coordinate geometry to three Mn+2.42+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.42+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.42+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.42+ atoms.