Materials Data on MnFe5O8 by Materials Project

MnFe5O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Mn–O bond lengths are 2.18 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.93 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.11 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe+2.80+ atoms.

MnFe5O8 具有类尖晶石（Spinel-like）结构，结晶于三角晶系R-3m空间群。其结构为三维骨架。二价锰离子（Mn²+）与六个等价的二价氧离子（O²-）配位，形成MnO6八面体（MnO6 octahedra）；该八面体与六个等价的FeO4四面体（FeO4 tetrahedra）共享顶点，并与六个等价的FeO6八面体（FeO6 octahedra）共享棱边。所有Mn-O键长均为2.18 Å。体系中存在两个不等价的Fe².80+位点。在第一个Fe².80+位点中，Fe².80+与四个O²-配位，形成FeO4四面体，该四面体与三个等价的MnO6八面体共享顶点，同时与九个等价的FeO6八面体共享顶点。顶点共享八面体的倾斜角范围为55°~60°。该位点存在三个较短的Fe-O键长（1.93 Å）与一个较长的Fe-O键长（1.98 Å）。在第二个Fe².80+位点中，Fe².80+与六个O²-配位，形成FeO6八面体，该八面体与六个等价的FeO4四面体共享顶点，与两个等价的MnO6八面体共享棱边，并与四个等价的FeO6八面体共享棱边。该位点存在四个较短的Fe-O键长（2.08 Å）与两个较长的Fe-O键长（2.11 Å）。体系中存在两个不等价的O²-位点。在第一个O²-位点中，O²-以扭曲的矩形跷跷板状配位构型与四个Fe².80+离子配位。在第二个O²-位点中，O²-以矩形跷跷板状配位构型与一个Mn²+离子和三个Fe².80+离子配位。