Materials Data on Li2(FeO2)5 by Materials Project

Li2(FeO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with five FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.04–2.36 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Fe–O bond distances ranging from 1.80–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Li and four Fe atoms to form a mixture of edge and corner-sharing OLiFe4 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Fe atoms. In the third O site, O is bonded in a see-saw-like geometry to four Fe atoms. In the fourth O site, O is bonded in a distorted see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two Fe atoms.

Li₂(FeO₂)₅结晶于三斜晶系P-1空间群，其结构为三维骨架。锂离子与六个氧原子配位，形成畸变LiO₆八面体，该八面体与五个FeO₆八面体共顶点、与两个等价LiO₆八面体共边，同时与五个FeO₆八面体共边。共顶点八面体的倾斜角范围为6°至25°。Li-O键的键长分布在2.04–2.36 Å之间。
存在三个不等价的Fe位点。在第一个Fe位点中，铁原子与六个氧原子配位形成畸变FeO₆八面体，该八面体与一个FeO₆八面体共顶点、与两个等价LiO₆八面体共顶点、与三个等价LiO₆八面体共边，同时与五个FeO₆八面体共边。共顶点八面体的倾斜角范围为10°至25°，Fe-O键的键长分布在1.80–2.25 Å之间。
在第二个Fe位点中，铁原子与六个氧原子配位形成FeO₆八面体，该八面体与四个FeO₆八面体共顶点、与两个等价LiO₆八面体共边，同时与六个FeO₆八面体共边。共顶点八面体的倾斜角范围为10°至13°，Fe-O键的键长分布在1.94–2.09 Å之间。
在第三个Fe位点中，铁原子与六个氧原子配位形成FeO₆八面体，该八面体与一个FeO₆八面体共顶点、与三个等价LiO₆八面体共顶点、与一个LiO₆八面体共边，同时与七个FeO₆八面体共边。共顶点八面体的倾斜角范围为6°至23°，Fe-O键的键长分布在1.94–2.16 Å之间。
存在五个不等价的O位点。在第一个O位点中，氧原子与一个锂离子和四个铁原子配位，形成兼具边共享与顶点共享的OLiFe₄四方锥结构。在第二个O位点中，氧原子以矩形跷跷板状配位几何与两个等价锂离子和两个等价铁原子配位。在第三个O位点中，氧原子以跷跷板状配位几何与四个铁原子配位。在第四个O位点中，氧原子以畸变跷跷板状配位几何与一个锂离子和三个铁原子配位。在第五个O位点中，氧原子以矩形跷跷板状配位几何与两个等价锂离子和两个铁原子配位。