Materials Data on Li3Mn2CoO6 by Materials Project

Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are two shorter (2.12 Å) and four longer (2.18 Å) Li–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+2.50+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

Li₃Mn₂CoO₆为卡斯特银矿（Caswellsilverite）衍生的晶体材料，其结晶于三斜晶系P-1空间群，整体为三维空间结构。体系中存在两个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与六个O²⁻原子成键，形成LiO₆八面体，该八面体与三个等价的MnO₆八面体共顶点、与三个等价的CoO₆八面体共顶点，与一个CoO₆八面体共享一条棱边，与五个等价的MnO₆八面体共享棱边，同时与六个LiO₆八面体共享棱边。其共顶点八面体的倾斜角范围为4°~9°，该位点的Li–O键长分布范围为2.09~2.41 Å。在第二个Li⁺位点中，Li⁺与六个O²⁻原子成键，形成LiO₆八面体，该八面体与六个等价的MnO₆八面体共顶点，与两个等价的MnO₆八面体、四个等价的CoO₆八面体以及六个LiO₆八面体共享棱边。其共顶点八面体的倾斜角范围为6°~7°，该位点存在2条较短的Li–O键（键长2.12 Å）与4条较长的Li–O键（键长2.18 Å）。Mn².5⁺与六个O²⁻原子成键，形成MnO₆八面体，该八面体与六个LiO₆八面体共顶点，与两个等价的CoO₆八面体、四个等价的MnO₆八面体以及六个LiO₆八面体共享棱边。其共顶点八面体的倾斜角范围为4°~7°，该位点的Mn–O键长分布范围为1.95~2.33 Å。Co⁴⁺与六个O²⁻原子成键，形成CoO₆八面体，该八面体与六个等价的LiO₆八面体共顶点，与两个等价的CoO₆八面体、四个等价的MnO₆八面体以及六个LiO₆八面体共享棱边。其共顶点八面体的倾斜角范围为4°~9°，该位点的Co–O键长分布范围为1.94~2.12 Å。体系中存在三个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与三个Li⁺、一个Mn².5⁺以及两个等价的Co⁴⁺原子成键，形成OLi₃MnCo₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₃Mn₂Co八面体共享棱边，其共顶点八面体的倾斜角范围为0°~6°。在第二个O²⁻位点中，O²⁻与三个等价的Li⁺以及三个等价的Mn².5⁺原子成键，形成兼具共边与共顶点结构的OLi₃Mn₃八面体，其共顶点八面体的倾斜角范围为0°~6°。在第三个O²⁻位点中，O²⁻与三个Li⁺、两个等价的Mn².5⁺以及一个Co⁴⁺原子成键，形成兼具共边与共顶点结构的OLi₃Mn₂Co八面体，其共顶点八面体的倾斜角范围为0°~2°。