Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 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 corners with two equivalent 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 2–11°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the second 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 2–13°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the third 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 equivalent 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 2–9°. There are a spread of Li–O bond distances ranging from 2.03–2.30 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 two equivalent LiO6 octahedra, corners with three equivalent 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 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.20 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.08–2.15 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There is four shorter (1.93 Å) and two longer (1.96 Å) Mn–O bond length. 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are three 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 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 1.84–2.16 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 four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There is four shorter (1.96 Å) and two longer (1.98 Å) Co–O bond length. 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 1.88–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second 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 0–9°. In the third 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 OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. 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 OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh 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 0–14°. In the eighth 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 0–14°.

Li₉Mn₂Co₅O₁₆为源自红硅锰银矿（Caswellsilverite）的晶体结构，属于三斜晶系，空间群为P-1。该结构为三维周期性框架。体系中存在5种不等价的Li⁺配位位点。
在第一种Li⁺位点中，Li⁺与6个O²⁻离子配位形成LiO₆八面体，该八面体与2个等价的MnO₆八面体共角、与4个CoO₆八面体共角，与1个MnO₆八面体共享一条棱，与4个CoO₆八面体共享棱，同时与7个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~11°，Li-O键长分布区间为2.02~2.27 Å。
在第二种Li⁺位点中，Li⁺与6个O²⁻离子配位形成LiO₆八面体，该八面体与1个MnO₆八面体共角、与5个CoO₆八面体共角，与2个MnO₆八面体共享棱，与3个CoO₆八面体共享棱，同时与7个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~13°，Li-O键长分布区间为2.10~2.19 Å。
在第三种Li⁺位点中，Li⁺与6个O²⁻离子配位形成LiO₆八面体，该八面体与1个LiO₆八面体共角、与2个等价的MnO₆八面体共角、与3个等价的CoO₆八面体共角，与1个MnO₆八面体共享一条棱，与4个CoO₆八面体共享棱，同时与7个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~9°，Li-O键长分布区间为2.03~2.30 Å。
在第四种Li⁺位点中，Li⁺与6个O²⁻离子配位形成LiO₆八面体，该八面体与1个MnO₆八面体共角、与2个等价的LiO₆八面体共角、与3个等价的CoO₆八面体共角，与2个MnO₆八面体共享棱，与4个CoO₆八面体共享棱，同时与6个LiO₆八面体共享棱。共角八面体的倾斜角范围为5°~13°，Li-O键长分布区间为2.02~2.20 Å。
在第五种Li⁺位点中，Li⁺与6个O²⁻离子配位形成LiO₆八面体，该八面体与6个LiO₆八面体共角，与6个LiO₆八面体共享棱，同时与6个CoO₆八面体共享棱。共角八面体的倾斜角范围为6°~9°，Li-O键长分布区间为2.08~2.15 Å。
体系中存在2种不等价的Mn⁴.50+配位位点。在第一种Mn⁴.50+位点中，Mn⁴.50+与6个O²⁻离子配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角，与2个等价的MnO₆八面体共享棱，与4个CoO₆八面体共享棱，同时与6个LiO₆八面体共享棱。共角八面体的倾斜角范围为5°~9°，该位点的Mn-O键长包含4个较短的1.93 Å与2个较长的1.96 Å。
在第二种Mn⁴.50+位点中，Mn⁴.50+与6个O²⁻离子配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角，与2个等价的MnO₆八面体共享棱，与4个CoO₆八面体共享棱，同时与6个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~9°，该位点的Mn-O键长包含2个较短的1.94 Å与4个较长的1.95 Å。
体系中存在3种不等价的Co².80+配位位点。在第一种Co².80+位点中，Co².80+与6个O²⁻离子配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角，与2个MnO₆八面体共享棱，与3个CoO₆八面体共享棱，同时与7个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~13°，Co-O键长分布区间为1.84~2.16 Å。
在第二种Co².80+位点中，Co².80+与6个O²⁻离子配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角，与4个CoO₆八面体共享棱，同时与8个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~5°，该位点的Co-O键长包含4个较短的1.96 Å与2个较长的1.98 Å。
在第三种Co².80+位点中，Co².80+与6个O²⁻离子配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角，与2个MnO₆八面体共享棱，与3个CoO₆八面体共享棱，同时与7个LiO₆八面体共享棱。共角八面体的倾斜角范围为2°~13°，Co-O键长分布区间为1.88~2.19 Å。
体系中存在8种不等价的O²⁻配位位点。在第一种O²⁻位点中，O²⁻与3个Li⁺、2个Mn⁴.50+以及1个Co².80+离子配位，形成OLi₃Mn₂Co八面体，该八面体与6个OLi₃Mn₂Co八面体共角，与12个OLi₄Co₂八面体共享棱。共角八面体的倾斜角范围为0°~9°。
在第二种O²⁻位点中，O²⁻与4个Li⁺以及2个Co².80+离子配位，形成兼具共角与共棱特征的OLi₄Co₂八面体，共角八面体的倾斜角范围为0°~9°。
在第三种O²⁻位点中，O²⁻与3个Li⁺以及3个Co².80+离子配位，形成OLi₃Co₃八面体，该八面体与6个OLi₃Co₃八面体共角，与12个OLi₃Mn₂Co八面体共享棱。共角八面体的倾斜角范围为0°~8°。
在第四种O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴.50+以及2个Co².80+离子配位，形成OLi₃MnCo₂八面体，该八面体与6个OLi₃Co₃八面体共角，与12个OLi₃Mn₂Co八面体共享棱。共角八面体的倾斜角范围为0°~8°。
在第五种O²⁻位点中，O²⁻与3个Li⁺、2个Mn⁴.50+以及1个Co².80+离子配位，形成OLi₃Mn₂Co八面体，该八面体与6个OLi₃Co₃八面体共角，与12个OLi₃Mn₂Co八面体共享棱。共角八面体的倾斜角范围为0°~6°。
在第六种O²⁻位点中，O²⁻与4个Li⁺以及2个Co².80+离子配位，形成OLi₄Co₂八面体，该八面体与6个OLi₃Co₃八面体共角，与12个OLi₃Mn₂Co八面体共享棱。共角八面体的倾斜角范围为0°~6°。
在第七种O²⁻位点中，O²⁻与4个Li⁺以及2个Co².80+离子配位，形成兼具共角与共棱特征的OLi₄Co₂八面体，共角八面体的倾斜角范围为0°~14°。
在第八种O²⁻位点中，O²⁻与3个Li⁺、1个Mn⁴.50+以及2个Co².80+离子配位，形成兼具共角与共棱特征的OLi₃MnCo₂八面体，共角八面体的倾斜角范围为0°~14°。