Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 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 6–10°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.86–2.13 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn2+, and one Co4+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

Li₄MnCo₂O₇具有卡斯韦尔银矿（Caswellsilverite）衍生的晶体结构，结晶于三斜晶系P-1空间群。该结构为三维网状结构。存在五个不等价的Li⁺配位位点。在第一个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与一个LiO₆八面体共顶点，与两个等价的MnO₆八面体、三个CoO₆八面体共顶点；同时与两个等价的MnO₆八面体、四个CoO₆八面体、六个LiO₆八面体共边。共顶点八面体的倾斜角范围为5°~10°，Li-O键的键长分布区间为2.05~2.21 Å。在第二个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与一个CoO₆八面体共顶点，与两个等价的LiO₆八面体、三个等价的MnO₆八面体共顶点；同时与一个MnO₆八面体、四个CoO₆八面体、七个LiO₆八面体共边。共顶点八面体的倾斜角范围为4°~10°，Li-O键的键长分布区间为2.04~2.25 Å。在第三个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与六个CoO₆八面体共顶点；同时与两个等价的MnO₆八面体、两个等价的CoO₆八面体、八个LiO₆八面体共边。共顶点八面体的倾斜角范围为4°~11°，Li-O键的键长分布区间为2.14~2.17 Å。在第四个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与一个MnO₆八面体、五个CoO₆八面体共顶点；同时与两个等价的MnO₆八面体、三个CoO₆八面体、七个LiO₆八面体共边。共顶点八面体的倾斜角范围为6°~12°，Li-O键的键长分布区间为2.04~2.38 Å。在第五个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与六个LiO₆八面体共顶点；同时与两个等价的MnO₆八面体、四个等价的CoO₆八面体、六个LiO₆八面体共边。共顶点八面体的倾斜角范围为6°~10°，Li-O键的键长分布区间为2.10~2.14 Å。Mn²⁺与六个O²⁻原子配位，形成MnO₆八面体，该八面体与六个LiO₆八面体共顶点，与五个CoO₆八面体、七个LiO₆八面体共边。共顶点八面体的倾斜角范围为4°~6°，Mn-O键的键长分布区间为1.88~2.01 Å。存在两个不等价的Co⁴⁺配位位点：在第一个Co⁴⁺位点中，Co⁴⁺与六个O²⁻原子配位，形成CoO₆八面体，该八面体与六个LiO₆八面体共顶点；同时与两个等价的MnO₆八面体、两个CoO₆八面体、八个LiO₆八面体共边。共顶点八面体的倾斜角范围为4°~12°，Co-O键的键长分布区间为1.86~2.13 Å。在第二个Co⁴⁺位点中，Co⁴⁺与六个O²⁻原子配位，形成CoO₆八面体，该八面体与六个LiO₆八面体共顶点；同时与三个等价的MnO₆八面体、三个CoO₆八面体、六个LiO₆八面体共边。共顶点八面体的倾斜角范围为6°~10°，Co-O键的键长分布区间为1.97~2.08 Å。存在七个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻与四个Li⁺、一个Mn²⁺和一个Co⁴⁺原子配位，形成兼具共顶点和共边连接的OLi₄MnCo八面体，共顶点八面体的倾斜角范围为0°~11°。在第二个O²⁻位点中，O²⁻与三个Li⁺、一个Mn²⁺和两个等价的Co⁴⁺原子配位，形成OLi₃MnCo₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为0°~9°。在第三个O²⁻位点中，O²⁻与三个Li⁺、一个Mn²⁺和两个Co⁴⁺原子配位，形成OLi₃MnCo₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为4°~8°。在第四个O²⁻位点中，O²⁻与三个Li⁺、一个Mn²⁺和两个Co⁴⁺原子配位，形成OLi₃MnCo₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为0°~8°。在第五个O²⁻位点中，O²⁻与三个Li⁺、一个Mn²⁺和两个等价的Co⁴⁺原子配位，形成OLi₃MnCo₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为0°~6°。在第六个O²⁻位点中，O²⁻与四个Li⁺、一个Mn²⁺和一个Co⁴⁺原子配位，形成OLi₄MnCo八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为0°~11°。在第七个O²⁻位点中，O²⁻与四个Li⁺和两个等价的Co⁴⁺原子配位，形成OLi₄Co₂八面体，该八面体与六个OLi₃MnCo₂八面体共顶点，与十二个OLi₄MnCo八面体共边，共顶点八面体的倾斜角范围为0°~6°。