Materials Data on Fe2CoO4 by Materials Project

CoFe2O4 is Spinel-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom.

CoFe₂O₄ 具有类尖晶石（spinel-like）结构，结晶于三方晶系P3₁21空间群。该结构为三维骨架结构。体系中存在两种不等价的Fe³+位点。在第一种Fe³+位点中，Fe³+与四个O²-原子配位，形成FeO₄四面体，该四面体分别与六个等价的FeO₆八面体以及六个等价的CoO₆八面体通过顶角相连。共顶八面体的倾斜角范围为55°~59°，Fe-O键长存在两个较短值（1.92 Å）与两个较长值（1.95 Å）。在第二种Fe³+位点中，Fe³+与六个O²-原子配位，形成FeO₆八面体，该八面体与六个等价的FeO₄四面体通过顶角相连，与两个等价的FeO₆八面体通过棱相连，同时与四个CoO₆八面体通过棱相连。Fe-O键距分布范围为2.04~2.06 Å。体系中存在两种不等价的Co²+位点。在第一种Co²+位点中，Co²+与六个O²-原子配位，形成CoO₆八面体，该八面体与六个等价的FeO₄四面体通过顶角相连，与两个等价的CoO₆八面体通过棱相连，同时与四个等价的FeO₆八面体通过棱相连。Co-O键距分布范围为2.09~2.14 Å。在第二种Co²+位点中，Co²+与六个O²-原子配位，形成CoO₆八面体，该八面体与六个等价的FeO₄四面体通过顶角相连，与两个等价的CoO₆八面体通过棱相连，同时与四个等价的FeO₆八面体通过棱相连。Co-O键距分布范围为2.10~2.13 Å。体系中存在四种不等价的O²-位点。在第一种O²-位点中，O²-以类矩形跷跷板几何构型与两个Fe³+和两个Co²+原子配位。在第二种O²-位点中，O²-以类矩形跷跷板几何构型与两个Fe³+和两个Co²+原子配位。在第三种O²-位点中，O²-以类矩形跷跷板几何构型与三个Fe³+和一个Co²+原子配位。在第四种O²-位点中，O²-以类矩形跷跷板几何构型与三个Fe³+和一个Co²+原子配位。