Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.08–2.13 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 four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.35 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are two shorter (2.06 Å) and four longer (2.18 Å) Li–O bond lengths. In the fifth 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 6–11°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 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 4–9°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 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 2.09–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 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 5–6°. There are a spread of Li–O bond distances ranging from 2.07–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 4–6°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 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 5–12°. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.91 Å) and two longer (1.93 Å) Co–O bond length. In the fourth Co+2.80+ site, Co+2.80+ 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 9–11°. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

Li₉Mn₂Co₅O₁₆具有Caswellsilverite衍生结构，结晶于单斜P2空间群，为三维结构。该结构包含九个不等价的Li¹⁺位点：

第一个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与六个CoO₆八面体共角、与两个等价MnO₆八面体共边、与四个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为6–7°，Li–O键长分布在2.11–2.15 Å之间。

第二个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与两个等价LiO₆八面体共角、与两个等价MnO₆八面体共角、与两个等价CoO₆八面体共角、与六个LiO₆八面体共边，且与四个CoO₆八面体共边；共角八面体的倾斜角范围为6–14°，Li–O键长分布在2.08–2.13 Å之间。

第三个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与六个CoO₆八面体共角、与四个CoO₆八面体共边，且与八个LiO₆八面体共边；共角八面体的倾斜角范围为5–9°，Li–O键长分布在2.06–2.35 Å之间。

第四个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与两个等价LiO₆八面体共角、与两个等价MnO₆八面体共角、与两个等价CoO₆八面体共角、与四个CoO₆八面体共边，且与八个LiO₆八面体共边；共角八面体的倾斜角范围为5–12°，存在两条较短的Li–O键（2.06 Å）和四条较长的Li–O键（2.18 Å）。

第五个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与六个CoO₆八面体共角、与两个等价MnO₆八面体共边、与两个等价CoO₆八面体共边，且与八个LiO₆八面体共边；共角八面体的倾斜角范围为6–11°，Li–O键长分布在2.14–2.21 Å之间。

第六个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与两个等价LiO₆八面体共角、与四个MnO₆八面体共角、与两个等价MnO₆八面体共边、与四个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为4–9°，Li–O键长分布在2.01–2.30 Å之间。

第七个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与六个CoO₆八面体共角、与两个等价CoO₆八面体共边、与四个MnO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为5–10°，Li–O键长分布在2.09–2.19 Å之间。

第八个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与两个等价CoO₆八面体共角、与四个MnO₆八面体共角、与两个等价MnO₆八面体共边、与四个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为5–6°，Li–O键长分布在2.07–2.15 Å之间。

第九个Li¹⁺位点中，Li¹⁺与六个O²⁻原子键合形成LiO₆八面体，该八面体与六个LiO₆八面体共角、与一个MnO₆八面体共一条边、与五个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为9–14°，Li–O键长分布在2.02–2.22 Å之间。

此外，结构包含两个不等价的Mn⁴·⁵⁺位点：

第一个Mn⁴·⁵⁺位点中，Mn⁴·⁵⁺与六个O²⁻原子键合形成MnO₆八面体，该八面体与六个LiO₆八面体共角、与一个MnO₆八面体共一条边、与五个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角为6°，Mn–O键长分布在1.95–2.20 Å之间。

第二个Mn⁴·⁵⁺位点中，Mn⁴·⁵⁺与六个O²⁻原子键合形成MnO₆八面体，该八面体与六个LiO₆八面体共角、与一个MnO₆八面体共一条边、与四个CoO₆八面体共边，且与七个LiO₆八面体共边；共角八面体的倾斜角范围为4–6°，Mn–O键长分布在1.88–2.01 Å之间。

结构还包含五个不等价的Co²·⁸⁺位点：

第一个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻原子键合形成CoO₆八面体，该八面体与六个LiO₆八面体共角、与两个等价MnO₆八面体共边、与四个CoO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为5–7°，Co–O键长分布在1.93–2.13 Å之间。

第二个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻原子键合形成CoO₆八面体，该八面体与六个LiO₆八面体共角、与一个MnO₆八面体共一条边、与四个CoO₆八面体共边，且与七个LiO₆八面体共边；共角八面体的倾斜角范围为5–12°，Co–O键长分布在1.90–2.17 Å之间。

第三个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻原子键合形成CoO₆八面体，该八面体与六个LiO₆八面体共角、与四个CoO₆八面体共边，且与八个LiO₆八面体共边；共角八面体的倾斜角范围为6–7°，存在四条较短的Co–O键（1.91 Å）和两条较长的Co–O键（1.93 Å）。

第四个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻原子键合形成CoO₆八面体，该八面体与六个LiO₆八面体共角、与两个等价MnO₆八面体共边、与两个CoO₆八面体共边，且与八个LiO₆八面体共边；共角八面体的倾斜角范围为9–11°，Co–O键长分布在1.94–2.09 Å之间。

第五个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻原子键合形成CoO₆八面体，该八面体与六个LiO₆八面体共角、与两个CoO₆八面体共边、与四个MnO₆八面体共边，且与六个LiO₆八面体共边；共角八面体的倾斜角范围为6–9°，Co–O键长分布在1.98–2.08 Å之间。

最后，结构包含八个不等价的O²⁻位点：

第一个O²⁻位点中，O²⁻与三个Li¹⁺、一个Mn⁴·⁵⁺和两个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₃MnCo₂八面体；共角八面体的倾斜角范围为1–7°。

第二个O²⁻位点中，O²⁻与三个Li¹⁺和三个Co²·⁸⁺原子键合形成OLi₃Co₃八面体，该八面体与六个OLi₃Co₃八面体共角、与十二个OLi₃MnCo₂八面体共边；共角八面体的倾斜角范围为1–4°。

第三个O²⁻位点中，O²⁻与四个Li¹⁺和两个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₄Co₂八面体；共角八面体的倾斜角范围为3–7°。

第四个O²⁻位点中，O²⁻与四个Li¹⁺和两个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₄Co₂八面体；共角八面体的倾斜角范围为2–7°。

第五个O²⁻位点中，O²⁻与四个Li¹⁺、一个Mn⁴·⁵⁺和一个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₄MnCo八面体；共角八面体的倾斜角范围为2–12°。

第六个O²⁻位点中，O²⁻与三个Li¹⁺、一个Mn⁴·⁵⁺和两个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₃MnCo₂八面体；共角八面体的倾斜角范围为1–7°。

第七个O²⁻位点中，O²⁻与三个Li¹⁺、两个Mn⁴·⁵⁺和一个Co²·⁸⁺原子键合，形成共角与共边混合的OLi₃Mn₂Co八面体；共角八面体的倾斜角范围为0–6°。

第八个O²⁻位点中，O²⁻与三个Li¹⁺、一个Mn⁴·⁵⁺和两个Co²·⁸⁺原子键合形成OLi₃MnCo₂八面体，该八面体与六个OLi₃Co₃八面体共角、与十二个OLi₃MnCo₂八面体共边；共角八面体的倾斜角范围为0–7°。