Materials Data on LiMn2O4 by Materials Project

LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (1.95 Å) and one longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.93 Å) Li–O bond length. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.10 Å) and three longer (2.21 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form distorted corner-sharing OLiMn3 tetrahedra.

LiMn₂O₄（锂锰氧化物）具有类尖晶石结构，结晶于六方晶系P6₃/mc空间群。该结构为三维骨架结构。体系中存在两个不等价的Li⁺配位位点。在第一个Li⁺位点中，Li⁺与四个O²⁻原子配位形成LiO₄四面体（tetrahedra），该四面体与十二个MnO₆八面体（octahedra）共享顶点。顶点共享八面体的倾斜角范围为58°~63°。Li-O键存在三个较短键长（1.95 Å）与一个较长键长（2.17 Å）。在第二个Li⁺位点中，Li⁺以畸变的矩形跷跷板状配位几何与四个O²⁻原子配位，其Li-O键存在一个较短键长（1.81 Å）与三个较长键长（1.93 Å）。体系中存在两个不等价的Mn³.⁺（平均氧化态为+3.5）配位位点。在第一个Mn³.⁺位点中，Mn³.⁺与六个O²⁻原子配位形成MnO₆八面体（octahedra），该八面体分别与两个等价的MnO₆八面体（octahedra）、三个等价的LiO₄四面体（tetrahedra）共享顶点，同时与五个MnO₆八面体（octahedra）共享边。顶点共享八面体的倾斜角为53°。Mn-O键的键长分布范围为1.95~1.97 Å。在第二个Mn³.⁺位点中，Mn³.⁺与六个O²⁻原子配位形成MnO₆八面体（octahedra），该八面体分别与六个等价的MnO₆八面体（octahedra）、三个等价的LiO₄四面体（tetrahedra）共享顶点，同时与三个等价的MnO₆八面体（octahedra）共享边。顶点共享八面体的倾斜角为53°。Mn-O键存在三个较短键长（2.10 Å）与三个较长键长（2.21 Å）。体系中存在四个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何分别与一个Li⁺和三个Mn³.⁺原子配位。在第二个O²⁻位点中，O²⁻与一个Li⁺和三个Mn³.⁺原子配位，形成兼具畸变边共享与顶点共享的OLiMn₃四面体（tetrahedra）结构。在第三个O²⁻位点中，O²⁻与一个Li⁺和三个等价的Mn³.⁺原子配位，形成兼具畸变边共享与顶点共享的OLiMn₃三角锥（trigonal pyramids）结构。在第四个O²⁻位点中，O²⁻与一个Li⁺和三个等价的Mn³.⁺原子配位，形成畸变顶点共享的OLiMn₃四面体（tetrahedra）结构。