Materials Data on Fe7(CoO6)2 by Materials Project

Fe7(CoO6)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Fe–O bond lengths are 1.94 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three equivalent CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.86+ and one Co2+ atom. In the second O2- site, O2- is bonded to four Fe+2.86+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.86+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe+2.86+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.86+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.86+ and one Co2+ atom.

Fe7(CoO6)2 具有类尖晶石结构，结晶于单斜晶系C2/c空间群，其结构为三维网状。体系中存在5个不等价的平均价态为+2.86的铁离子位点。在第1个Fe².₈₆⁺位点中，Fe².₈₆⁺与4个O²⁻原子成键，形成FeO₄四面体；该四面体与4个等价的CoO₆八面体共顶点，同时与8个FeO₆八面体共顶点。共顶点八面体的倾斜角介于53°~60°之间，Fe–O键长分布范围为1.90~1.96 Å。在第2个Fe².₈₆⁺位点中，Fe².₈₆⁺与4个O²⁻原子成键，形成FeO₄四面体；该四面体与4个等价的CoO₆八面体共顶点，同时与8个FeO₆八面体共顶点。共顶点八面体的倾斜角介于54°~59°之间，所有Fe–O键长均为1.94 Å。在第3个Fe².₈₆⁺位点中，Fe².₈₆⁺与6个O²⁻原子成键，形成FeO₆八面体；该八面体与6个FeO₄四面体共顶点，与2个等价的CoO₆八面体共边，同时与4个FeO₆八面体共边。Fe–O键长分布范围为2.04~2.06 Å。在第4个Fe².₈₆⁺位点中，Fe².₈₆⁺与6个O²⁻原子成键，形成FeO₆八面体；该八面体与6个FeO₄四面体共顶点，与2个等价的CoO₆八面体共边，同时与4个FeO₆八面体共边。Fe–O键长包含2个较短的（2.05 Å）与4个较长的（2.06 Å）两种。在第5个Fe².₈₆⁺位点中，Fe².₈₆⁺与6个O²⁻原子成键，形成FeO₆八面体；该八面体与6个FeO₄四面体共顶点，与3个FeO₆八面体共边，同时与3个等价的CoO₆八面体共边。Fe–O键长分布范围为2.05~2.16 Å。Co²⁺与6个O²⁻原子成键，形成CoO₆八面体；该八面体与6个FeO₄四面体共顶点，与1个CoO₆八面体共边，同时与5个FeO₆八面体共边。Co–O键长分布范围为2.09~2.13 Å。体系中存在6个不等价的O²⁻位点。在第1个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与3个Fe².₈₆⁺和1个Co²⁺原子成键。在第2个O²⁻位点中，O²⁻与4个Fe².₈₆⁺原子成键，形成畸变的共顶点OFe₄三角锥结构。在第3个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与3个Fe².₈₆⁺和1个Co²⁺原子成键。在第4个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与2个Fe².₈₆⁺和2个等价的Co²⁺原子成键。在第5个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与3个Fe².₈₆⁺和1个Co²⁺原子成键。在第6个O²⁻位点中，O²⁻以矩形跷跷板型配位几何与3个Fe².₈₆⁺和1个Co²⁺原子成键。