Materials Data on LiFeF3 by Materials Project

LiFeF3 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 tetrahedra that share corners with six FeF6 octahedra, corners with four equivalent LiF5 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.93–2.53 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.08–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with six equivalent LiF5 tetrahedra, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF5 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Fe2+ atoms.

LiFeF₃为黄铁矿衍生晶体，结晶于单斜晶系P2₁/c空间群。其结构为三维骨架结构。Li⁺与五个F⁻配位，形成畸变的LiF₅四面体，该四面体分别与六个FeF₆八面体、四个等价LiF₅四面体共享顶点，同时与两个FeF₆八面体共享棱边。共顶点八面体的倾斜角介于53°至71°之间。Li-F键长分布范围为1.93~2.53 Å。
存在两个不等价的Fe²+配位位点。在第一个Fe²+位点中，Fe²+与六个F⁻配位形成FeF₆八面体，该八面体分别与两个等价FeF₆八面体、六个等价LiF₅四面体共享顶点，同时与两个等价FeF₆八面体、两个等价LiF₅四面体共享棱边。共顶点八面体的倾斜角为64°。Fe-F键长分布范围为2.08~2.17 Å。
在第二个Fe²+位点中，Fe²+同样与六个F⁻配位形成FeF₆八面体，该八面体分别与两个等价FeF₆八面体、六个等价LiF₅四面体共享顶点，同时与两个等价FeF₆八面体、两个等价LiF₅四面体共享棱边。共顶点八面体的倾斜角为64°。Fe-F键长分布范围为2.05~2.17 Å。
存在三个不等价的F⁻配位位点。在第一个F⁻位点中，F⁻为三配位构型，与一个Li⁺和两个Fe²+配位。在第二个F⁻位点中，F⁻与两个等价Li⁺和两个Fe²+配位，形成共顶点的FLi₂Fe₂四面体。在第三个F⁻位点中，F⁻为四配位构型，与两个等价Li⁺和两个Fe²+配位。