Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.78–1.95 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra. In the eighth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 tetrahedra.Li(FeO₂)₂ 具有类尖晶石结构，结晶于单斜晶系Cc空间群。该结构为三维网状结构。存在两个不等价的锂原子位点。在第一个锂位点中，锂与四个氧原子配位形成LiO₄四面体，该四面体与十二个FeO₆八面体共用顶点。共顶点八面体的倾斜角范围为57°~64°。锂-氧键的键长分布在1.94 Å~2.03 Å之间。在第二个锂位点中，锂与四个氧原子配位形成畸变的LiO₄三角锥，该三角锥与六个FeO₆八面体共用顶点，并与三个FeO₆八面体共用边。共顶点八面体的倾斜角范围为60°~65°。锂-氧键的键长分布在1.78 Å~1.95 Å之间。存在四个不等价的铁原子位点。在第一个铁位点中，铁与六个氧原子配位形成FeO₆八面体，该八面体与两个等价的FeO₆八面体共用顶点、与三个等价的LiO₄四面体共用顶点、与一个LiO₄三角锥形成共顶点连接、与五个FeO₆八面体共用边，并与一个LiO₄三角锥形成共边连接。共顶点八面体的倾斜角范围为50°~52°。铁-氧键的键长分布在1.92 Å~1.99 Å之间。在第二个铁位点中，铁与六个氧原子配位形成FeO₆八面体，该八面体与六个FeO₆八面体共用顶点、与三个等价的LiO₄四面体共用顶点、与三个等价的LiO₄三角锥共用顶点，并与三个FeO₆八面体共用边。共顶点八面体的倾斜角范围为49°~55°。铁-氧键的键长分布在2.02 Å~2.11 Å之间。在第三个铁位点中，铁与六个氧原子配位形成FeO₆八面体，该八面体与两个等价的FeO₆八面体共用顶点、与三个等价的LiO₄四面体共用顶点、与一个LiO₄三角锥形成共顶点连接、与五个FeO₆八面体共用边，并与一个LiO₄三角锥形成共边连接。共顶点八面体的倾斜角范围为49°~52°。铁-氧键的键长分布在1.92 Å~1.98 Å之间。在第四个铁位点中，铁与六个氧原子配位形成FeO₆八面体，该八面体与两个等价的FeO₆八面体共用顶点、与三个等价的LiO₄四面体共用顶点、与一个LiO₄三角锥形成共顶点连接、与五个FeO₆八面体共用边，并与一个LiO₄三角锥形成共边连接。共顶点八面体的倾斜角为55°。铁-氧键的键长分布在1.99 Å~2.06 Å之间。存在八个不等价的氧原子位点。在第一个氧位点中，氧原子以矩形跷跷板状几何构型与一个锂原子和三个铁原子配位。在第二个氧位点中，氧原子以矩形跷跷板状几何构型与一个锂原子和三个铁原子配位。在第三个氧位点中，氧原子与一个锂原子和三个铁原子配位，形成畸变的共边与共顶点混合型OLiFe₃四面体。在第四个氧位点中，氧原子以矩形跷跷板状几何构型与一个锂原子和三个铁原子配位。在第五个氧位点中，氧原子与一个锂原子和三个铁原子配位，形成畸变的共顶点型OLiFe₃四面体。在第六个氧位点中，氧原子以矩形跷跷板状几何构型与一个锂原子和三个铁原子配位。在第七个氧位点中，氧原子与一个锂原子和三个铁原子配位，形成畸变的共边与共顶点混合型OLiFe₃四面体。在第八个氧位点中，氧原子与一个锂原子和三个铁原子配位，形成畸变的共边与共顶点混合型OLiFe₃四面体。