Materials Data on LiFe2(CoO4)2 by Materials Project

LiFe2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There is four shorter (1.89 Å) and two longer (1.92 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two Co atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom.

LiFe₂(CoO₄)₂结晶于三斜晶系P-1空间群。该结构为三维结构。Li原子与6个O原子配位形成LiO₆八面体，该八面体与6个等价的FeO₆八面体共顶点、与2个等价的FeO₆八面体共边，同时与4个等价的CoO₆八面体共边。共顶点八面体的倾斜角范围为11°~13°。Li-O键的键长分布区间为2.07~2.12 Å。存在两个不等价的Fe位点。在第一个Fe位点中，Fe原子与6个O原子配位形成FeO₆八面体，该八面体与6个等价的LiO₆八面体共顶点、与2个等价的FeO₆八面体共边，同时与4个等价的CoO₆八面体共边。共顶点八面体的倾斜角范围为11°~13°。Fe-O键的键长分布区间为2.04~2.07 Å。在第二个Fe位点中，Fe原子与6个O原子配位形成FeO₆八面体，该八面体与2个等价的LiO₆八面体共边、与2个等价的FeO₆八面体共边，同时与4个等价的CoO₆八面体共边。Fe-O键的键长分布区间为1.93~2.04 Å。存在两个不等价的Co位点。在第一个Co位点中，Co原子与6个O原子配位形成CoO₆八面体，该八面体与2个等价的LiO₆八面体共边、与2个等价的CoO₆八面体共边，同时与4个等价的FeO₆八面体共边。该位点存在4条较短的Co-O键（键长1.89 Å）与2条较长的Co-O键（键长1.92 Å）。在第二个Co位点中，Co原子与6个O原子配位形成CoO₆八面体，该八面体与2个等价的LiO₆八面体共边、与2个等价的CoO₆八面体共边，同时与4个等价的FeO₆八面体共边。Co-O键的键长分布区间为1.87~1.92 Å。存在四个不等价的O位点。在第一个O位点中，O原子以畸变T型配位几何与1个Fe原子和2个Co原子相连。在第二个O位点中，O原子以类矩形跷跷板型配位几何与1个Li原子、2个Fe原子和1个Co原子相连。在第三个O位点中，O原子以类矩形跷跷板型配位几何与1个Li原子、1个Fe原子和2个Co原子相连。在第四个O位点中，O原子以类矩形跷跷板型配位几何与1个Li原子、2个Fe原子和1个Co原子相连。