Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 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 a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the third 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 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 2.09–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 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 2.08–2.42 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 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 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 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 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 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 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. 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, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 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, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.88–1.98 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 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 Co–O bond distances ranging from 1.89–2.15 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, edges with two 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 Co–O bond distances ranging from 1.90–2.23 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 two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. 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 MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.91–2.22 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 MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.90–2.22 Å. There are sixteen 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 OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second 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 OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourth 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 OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

Li₉Mn₂Co₅O₁₆为Caswellsilverite衍生结构，结晶于三斜晶系P1空间群，呈三维特征。存在九个不等价Li⁺位点：
第一个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、1个MnO₆八面体及4个CoO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度2–13°，Li–O键长2.04–2.20 Å。
第二个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、1个MnO₆八面体及4个CoO₆八面体共享顶点，与2个MnO₆八面体、4个CoO₆八面体及6个LiO₆八面体共享边；角共享八面体倾斜角度6–11°，Li–O键长2.10–2.14 Å。
第三个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个MnO₆八面体及5个CoO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度6–12°，Li–O键长2.09–2.17 Å。
第四个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、1个MnO₆八面体及4个CoO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度7–14°，Li–O键长2.06–2.19 Å。
第五个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与2个MnO₆八面体及4个CoO₆八面体共享顶点，与1个MnO₆八面体、4个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度4–10°，Li–O键长2.08–2.42 Å。
第六个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、2个MnO₆八面体及3个CoO₆八面体共享顶点，与1个MnO₆八面体、4个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度5–10°，Li–O键长2.02–2.35 Å。
第七个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、2个MnO₆八面体及3个CoO₆八面体共享顶点，与1个MnO₆八面体、4个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度2–10°，Li–O键长2.05–2.34 Å。
第八个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与1个LiO₆八面体、2个MnO₆八面体及3个CoO₆八面体共享顶点，与1个MnO₆八面体、5个CoO₆八面体及6个LiO₆八面体共享边；角共享八面体倾斜角度4–9°，Li–O键长2.08–2.38 Å。
第九个Li⁺位点中，Li⁺与六个O²⁻成键形成LiO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、4个CoO₆八面体及6个LiO₆八面体共享边；角共享八面体倾斜角度7–14°，Li–O键长2.02–2.22 Å。

存在两个不等价Mn⁴·⁵⁺位点：
第一个Mn⁴·⁵⁺位点中，Mn⁴·⁵⁺与六个O²⁻成键形成MnO₆八面体，该八面体与6个LiO₆八面体共享顶点，与5个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度4–9°，Mn–O键长1.92–2.02 Å。
第二个Mn⁴·⁵⁺位点中，Mn⁴·⁵⁺与六个O²⁻成键形成MnO₆八面体，该八面体与6个LiO₆八面体共享顶点，与5个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度2–8°，Mn–O键长1.88–1.98 Å。

存在五个不等价Co²·⁸⁺位点：
第一个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、4个CoO₆八面体及6个LiO₆八面体共享边；角共享八面体倾斜角度5–10°，Co–O键长1.89–2.15 Å。
第二个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度6–12°，Co–O键长1.90–2.23 Å。
第三个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度2–13°，Co–O键长1.86–2.20 Å。
第四个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度5–10°，Co–O键长1.91–2.22 Å。
第五个Co²·⁸⁺位点中，Co²·⁸⁺与六个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共享顶点，与2个MnO₆八面体、3个CoO₆八面体及7个LiO₆八面体共享边；角共享八面体倾斜角度5–11°，Co–O键长1.90–2.22 Å。

存在十六个不等价O²⁻位点：
第一个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成OLi₃MnCo₂八面体，该八面体与6个OLi₃MnCo₂八面体共享顶点、12个OLi₄MnCo八面体共享边；角共享八面体倾斜角度1–6°。
第二个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成OLi₃MnCo₂八面体，该八面体与6个OLi₃MnCo₂八面体共享顶点、12个OLi₄MnCo八面体共享边；角共享八面体倾斜角度1–8°。
第三个O²⁻位点中，O²⁻与4个Li⁺、1个Mn⁴·⁵⁺及1个Co²·⁸⁺成键形成边-角共享混合的OLi₄MnCo八面体；角共享八面体倾斜角度2–7°。
第四个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成OLi₃MnCo₂八面体，该八面体与6个OLi₄MnCo八面体共享顶点、12个OLi₃MnCo₂八面体共享边；角共享八面体倾斜角度1–5°。
第五个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₃MnCo₂八面体；角共享八面体倾斜角度1–6°。
第六个O²⁻位点中，O²⁻与4个Li⁺、1个Mn⁴·⁵⁺及1个Co²·⁸⁺成键形成OLi₄MnCo八面体，该八面体与6个OLi₄MnCo八面体共享顶点、12个OLi₃MnCo₂八面体共享边；角共享八面体倾斜角度3–10°。
第七个O²⁻位点中，O²⁻与3个Li⁺及3个Co²·⁸⁺成键形成边-角共享混合的OLi₃Co₃八面体；角共享八面体倾斜角度1–8°。
第八个O²⁻位点中，O²⁻与4个Li⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₄Co₂八面体；角共享八面体倾斜角度0–9°。
第九个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₃MnCo₂八面体；角共享八面体倾斜角度1–5°。
第十个O²⁻位点中，O²⁻与4个Li⁺、1个Mn⁴·⁵⁺及1个Co²·⁸⁺成键形成边-角共享混合的OLi₄MnCo八面体；角共享八面体倾斜角度0–10°。
第十一个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₃MnCo₂八面体；角共享八面体倾斜角度1–7°。
第十二个O²⁻位点中，O²⁻与4个Li⁺、1个Mn⁴·⁵⁺及1个Co²·⁸⁺成键形成边-角共享混合的OLi₄MnCo八面体；角共享八面体倾斜角度2–7°。
第十三个O²⁻位点中，O²⁻与4个Li⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₄Co₂八面体；角共享八面体倾斜角度2–10°。
第十四个O²⁻位点中，O²⁻与3个Li⁺及3个Co²·⁸⁺成键形成边-角共享混合的OLi₃Co₃八面体；角共享八面体倾斜角度2–5°。
第十五个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₃MnCo₂八面体；角共享八面体倾斜角度3–9°。
第十六个O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴·⁵⁺及2个Co²·⁸⁺成键形成边-角共享混合的OLi₃MnCo₂八面体；角共享八面体倾斜角度1–5°。