Materials Data on Li5FeO3F by Materials Project

Li5FeO3F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with four FeO3F tetrahedra and corners with ten LiO2F2 tetrahedra. There are one shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. The Li–F bond length is 1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. The Li–F bond length is 1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.99 Å) Li–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO4 tetrahedra. There are two shorter (1.94 Å) and one longer (2.08 Å) Fe–O bond lengths. The Fe–F bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO3F tetrahedra. There are two shorter (1.94 Å) and one longer (2.09 Å) Fe–O bond lengths. The Fe–F bond length is 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom.

Li₅FeO₃F结晶于单斜晶系Pm空间群，结构呈三维网状。存在七个不等价的Li¹⁺位点：第一个Li¹⁺位点中，Li¹⁺以扭曲的三角非共面几何构型与三个O²⁻原子成键，Li–O键长包含1个较短键（1.92 Å）和2个较长键（1.99 Å）；第二个Li¹⁺位点中，Li¹⁺与两个O²⁻和两个F¹⁻原子成键形成LiO₂F₂四面体，该四面体与四个FeO₃F四面体及十个LiO₂F₂四面体共享顶点，Li–O键长含1个较短键（2.00 Å）和1个较长键（2.01 Å），Li–F键长含1个较短键（1.89 Å）和1个较长键（1.90 Å）；第三个Li¹⁺位点中，Li¹⁺与三个O²⁻和一个F¹⁻原子成键形成LiO₃F四面体，该四面体与两个等价FeO₃F四面体、八个LiO₂F₂四面体共享顶点，与一个FeO₃F四面体共享边，还与两个等价LiO₄四面体共享边，Li–O键长含1个较短键（1.99 Å）和2个较长键（2.00 Å），Li–F键长为1.89 Å；第四个Li¹⁺位点中，Li¹⁺与四个O²⁻原子成键形成扭曲的LiO₄四面体，该四面体与两个等价FeO₃F四面体、十个LiO₂F₂四面体共享顶点，与一个FeO₃F四面体共享边，还与两个LiO₃F四面体共享边，Li–O键长分布在2.00–2.19 Å范围内；第五个Li¹⁺位点中，Li¹⁺与三个O²⁻和一个F¹⁻原子成键形成LiO₃F四面体，该四面体与两个等价FeO₃F四面体、八个LiO₂F₂四面体共享顶点，与一个FeO₃F四面体共享边，还与两个等价LiO₄四面体共享边，所有Li–O键长均为1.98 Å，Li–F键长为1.89 Å；第六个Li¹⁺位点中，Li¹⁺与四个O²⁻原子成键形成扭曲的LiO₄四面体，该四面体与两个等价FeO₃F四面体、十个LiO₂F₂四面体共享顶点，与一个FeO₃F四面体共享边，还与两个LiO₄四面体共享边，Li–O键长分布在1.97–2.19 Å范围内；第七个Li¹⁺位点中，Li¹⁺以三角非共面几何构型与三个O²⁻原子成键，Li–O键长含1个较短键（1.90 Å）和2个较长键（1.99 Å）。存在两个不等价的Fe²⁺位点：第一个Fe²⁺位点中，Fe²⁺与三个O²⁻和一个F¹⁻原子成键形成扭曲的FeO₃F四面体，该四面体与十个LiO₂F₂四面体共享顶点，与三个LiO₄四面体共享边，Fe–O键长含2个较短键（1.94 Å）和1个较长键（2.08 Å），Fe–F键长为2.26 Å；第二个Fe²⁺位点中，Fe²⁺与三个O²⁻和一个F¹⁻原子成键形成扭曲的FeO₃F四面体，该四面体与十个LiO₂F₂四面体共享顶点，与三个LiO₃F四面体共享边，Fe–O键长含2个较短键（1.94 Å）和1个较长键（2.09 Å），Fe–F键长为2.28 Å。存在四个不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以六配位几何构型与五个Li¹⁺和一个Fe²⁺原子成键；第二个O²⁻位点中，O²⁻以七配位几何构型与六个Li¹⁺和一个Fe²⁺原子成键；第三个O²⁻位点中，O²⁻以七配位几何构型与六个Li¹⁺和一个Fe²⁺原子成键；第四个O²⁻位点中，O²⁻以六配位几何构型与五个Li¹⁺和一个Fe²⁺原子成键。存在两个不等价的F¹⁻位点：第一个F¹⁻位点中，F¹⁻以四配位几何构型与三个Li¹⁺和一个Fe²⁺原子成键；第二个F¹⁻位点中，F¹⁻以四配位几何构型与三个Li¹⁺和一个Fe²⁺原子成键。