Materials Data on Li2MgCo13O28 by Materials Project

Li2MgCo13O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.07 Å) Mg–O bond lengths. There are seven inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share an edgeedge with one LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms.

Li₂MgCo₁₃O₂₈属于三斜晶系P-1空间群，其晶体结构为三维框架。Li⁺与六个O²⁻配位形成LiO₆八面体，该八面体与六个CoO₆八面体共享顶点，与一个MgO₆八面体共享一条棱，同时与五个CoO₆八面体共享棱。顶点共享八面体的倾斜角范围为11°~16°，Li-O键的键长分布在2.09~2.26 Å之间。Mg²⁺与六个O²⁻配位形成MgO₆八面体，该八面体与两个等价的LiO₆八面体共享棱，同时与六个CoO₆八面体共享棱。Mg-O键包含四个较短键长（2.02 Å）与两个较长键长（2.07 Å）。体系中存在七个不等价的Co⁴⁺配位位点：
1. 第一个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成边缘共享型CoO₆八面体，Co-O键的键长分布在1.87~1.91 Å之间。
2. 第二个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与两个等价的LiO₆八面体共享棱，同时与六个CoO₆八面体共享棱，Co-O键键长分布在1.87~1.90 Å之间。
3. 第三个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与一个LiO₆八面体共享顶点、与一个LiO₆八面体共享一条棱、与一个MgO₆八面体共享一条棱，同时与五个CoO₆八面体共享棱。顶点共享八面体的倾斜角为15°，Co-O键键长分布在1.84~1.91 Å之间。
4. 第四个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与一个LiO₆八面体共享一条棱、与一个MgO₆八面体共享一条棱，同时与五个CoO₆八面体共享棱，Co-O键键长分布在1.84~1.91 Å之间。
5. 第五个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与三个等价的LiO₆八面体共享顶点、与一个MgO₆八面体共享一条棱，同时与五个CoO₆八面体共享棱。顶点共享八面体的倾斜角范围为11°~16°，Co-O键键长分布在1.88~1.92 Å之间。
6. 第六个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与一个LiO₆八面体共享顶点、与一个LiO₆八面体共享一条棱，同时与六个CoO₆八面体共享棱。顶点共享八面体的倾斜角为14°，Co-O键键长分布在1.86~1.93 Å之间。
7. 第七个Co⁴⁺位点：Co⁴⁺与六个O²⁻配位形成CoO₆八面体，该八面体与两个等价的LiO₆八面体共享顶点，同时与六个CoO₆八面体共享棱。顶点共享八面体的倾斜角为13°，Co-O键键长分布在1.88~1.92 Å之间。

体系中存在十四个不等价的O²⁻配位位点：
1. 第一个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变T型几何。
2. 第二个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变非共面三角几何。
3. 第三个O²⁻位点：O²⁻与一个Li⁺和三个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
4. 第四个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位数为3。
5. 第五个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变T型几何。
6. 第六个O²⁻位点：O²⁻与一个Li⁺和三个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
7. 第七个O²⁻位点：O²⁻与一个Mg²⁺和两个Co⁴⁺配位，配位环境为畸变T型几何。
8. 第八个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变T型几何。
9. 第九个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变T型几何。
10. 第十个O²⁻位点：O²⁻与一个Li⁺和三个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
11. 第十一个O²⁻位点：O²⁻与一个Li⁺、一个Mg²⁺和两个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
12. 第十二个O²⁻位点：O²⁻与一个Li⁺和三个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
13. 第十三个O²⁻位点：O²⁻与一个Li⁺、一个Mg²⁺和两个Co⁴⁺配位，配位环境为矩形跷跷板型几何。
14. 第十四个O²⁻位点：O²⁻与三个Co⁴⁺配位，配位环境为畸变T型几何。