Materials Data on Mn7FeCl3O10 by Materials Project

Abstract

Mn7FeO10Cl3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Mn+2.86+ sites. In the first Mn+2.86+ site, Mn+2.86+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.90 Å. In the second Mn+2.86+ site, Mn+2.86+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.62 Å. In the third Mn+2.86+ site, Mn+2.86+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.86+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+2.86+ and one Fe3+ atom. Cl1- is bonded in a 1-coordinate geometry to five Mn+2.86+ atoms.