DOI: 10.17188/1308331
title: Materials Data on Mn12O7F17 by Materials Project

description: Mn12O7F17 is Brookite-derived structured and 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 MnO2F4 octahedra that share corners with six MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is one shorter (1.91 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.01–2.22 Å. In the second 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 MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.88 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.32 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 43–65°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 1.95–2.14 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.24 Å) and one longer (2.33 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.22–2.54 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to three O2- and two F1- atoms to form distorted MnO3F2 trigonal bipyramids that share corners with three MnO2F4 octahedra, a cornercorner with one MnOF5 pentagonal pyramid, and an edgeedge with one MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 8–58°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are one shorter (2.06 Å) and one longer (2.12 Å) Mn–F bond lengths. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 pentagonal pyramids that share corners with six MnO2F4 octahedra, a cornercorner with one MnO3F2 trigonal bipyramid, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.31 Å. In the seventh 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 48–65°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.42 Å. In the eighth 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 MnO2F4 octahedra, corners with two equivalent MnOF5 pentagonal pyramids, and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Mn–O bond length is 2.07 Å. 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 two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with two equivalent MnOF5 pentagonal pyramids, a cornercorner with one MnO3F2 trigonal bipyramid, an edgeedge with one MnO2F4 octahedra, and an edgeedge with one MnO3F2 trigonal bipyramid. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 1.93–2.33 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.39 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.98 Å) and one longer (2.14 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.11–2.45 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 four MnO2F4 octahedra, corners with two equivalent MnO3F2 trigonal bipyramids, an edgeedge with one MnO2F4 octahedra, and edges with two equivalent MnOF5 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–54°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.30 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 4-coordinate geometry to four 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 4-coordinate geometry to four 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 3-coordinate 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 non-coplanar 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 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 distorted trigonal planar geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to four 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 distorted T-shaped 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 planar 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.