Materials Data on Mn5O9F by Materials Project

Abstract

Mn5O9F is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn5O9F sheet oriented in the (1, 0, 0) direction. there are five inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. The Mn–F bond length is 2.30 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.02 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. The Mn–F bond length is 2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms.