Materials Data on LiMn2OF3 by Materials Project

LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six MnO2F4 octahedra and edges with three MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. The Li–O bond length is 1.87 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnOF5 octahedra, corners with two equivalent LiOF3 trigonal pyramids, edges with four MnO2F4 octahedra, and edges with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 51–57°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra, corners with four equivalent LiOF3 trigonal pyramids, edges with two equivalent MnO2F4 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–57°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.35 Å. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.

LiMn₂OF₃ 为尖晶石衍生（spinel-derived）结构，结晶于正交晶系（orthorhombic）Pnma空间群（space group）。该结构为三维框架结构。一价锂离子（Li¹⁺）与一个二价氧离子（O²⁻）和三个一价氟离子（F¹⁻）配位，形成畸变的LiOF₃三角锥（trigonal pyramid），该三角锥与六个MnO₂F₄八面体（octahedron）共享顶角，并与三个MnO₂F₄八面体共享棱边。顶角共享的八面体倾斜角范围为61°~68°。Li-O键长为1.87 Å，Li-F键长存在两组：两个较短的键长为1.97 Å，一个较长的键长为1.98 Å。体系中存在两个不等价的二价锰离子（Mn²⁺）位点。在第一个Mn²⁺位点中，Mn²⁺与两个等价的O²⁻和四个F¹⁻配位，形成MnO₂F₄八面体；该八面体与四个等价的MnOF₅八面体共享顶角、与两个等价的LiOF₃三角锥共享顶角，与四个MnO₂F₄八面体共享棱边，并与两个等价的LiOF₃三角锥共享棱边。其顶角共享八面体倾斜角范围为51°~57°。Mn-O键长均为2.03 Å，Mn-F键长存在两组：两个较短的键长为2.33 Å，两个较长的键长为2.34 Å。在第二个Mn²⁺位点中，Mn²⁺与一个O²⁻和五个F¹⁻配位，形成MnOF₅八面体；该八面体与八个MnO₂F₄八面体共享顶角、与四个等价的LiOF₃三角锥共享顶角，与两个等价的MnO₂F₄八面体共享棱边，并与一个LiOF₃三角锥共享一条棱边。其顶角共享八面体倾斜角范围为48°~57°。Mn-O键长为2.06 Å，Mn-F键长分布范围为2.14~2.35 Å。O²⁻与一个Li¹⁺和三个Mn²⁺配位，形成共享顶角的OLiMn₃四面体（tetrahedron）。体系中存在两个不等价的F¹⁻位点：在第一个F¹⁻位点中，F¹⁻以矩形跷跷板型配位几何（rectangular see-saw-like coordination geometry）与一个Li¹⁺和三个Mn²⁺结合；在第二个F¹⁻位点中，F¹⁻同样以矩形跷跷板型配位几何与一个Li¹⁺和三个Mn²⁺结合。