Materials Data on Li6Mn3CoO10 by Materials Project

Li6Mn3CoO10 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the second 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 four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.11–2.54 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.08–2.58 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 four MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the fifth 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 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 2.10–2.18 Å. In the sixth 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 two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.83–2.14 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 8–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.29 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. Co3+ 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 equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.80–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.67+, and one Co3+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co3+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co3+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+3.67+, and two equivalent Co3+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

Li₆Mn₃CoO₁₀源自卡尔斯韦尔银矿（Caswellsilverite），晶体结构属于单斜晶系Cm空间群，整体为三维网状结构。该体系包含6个不等价的一价锂（Li¹⁺）位点。在第一个Li¹⁺位点中，Li¹⁺与6个二价氧（O²⁻）原子配位形成LiO₆八面体，该八面体与2个等价的LiO₆八面体共角、2个等价的MnO₆八面体共角、2个等价的CoO₆八面体共角，与1个CoO₆八面体共边，同时与4个MnO₆八面体、7个LiO₆八面体共边。共角八面体的倾斜角范围为8°~10°，Li-O键长分布在1.98~2.30 Å之间。在第二个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与2个等价的CoO₆八面体共角、4个等价的MnO₆八面体共角，与4个MnO₆八面体共边，同时与8个LiO₆八面体共边。共角八面体的倾斜角范围为1°~11°，Li-O键长分布在2.11~2.54 Å之间。在第三个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位形成畸变LiO₆八面体，该八面体与2个等价的CoO₆八面体共角、4个等价的MnO₆八面体共角，与1个CoO₆八面体共边，同时与3个MnO₆八面体、8个LiO₆八面体共边。共角八面体的倾斜角范围为3°~13°，Li-O键长分布在2.08~2.58 Å之间。在第四个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与2个等价的LiO₆八面体共角、4个等价的MnO₆八面体共角，与2个等价的CoO₆八面体共边，同时与3个MnO₆八面体、7个LiO₆八面体共边。共角八面体的倾斜角范围为8°~10°，Li-O键长分布在1.99~2.28 Å之间。在第五个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与2个等价的LiO₆八面体共角、4个等价的MnO₆八面体共角，与2个等价的CoO₆八面体共边，同时与4个MnO₆八面体、6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2.10~2.18 Å之间。在第六个Li¹⁺位点中，Li¹⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与6个LiO₆八面体共角，同时与2个等价的MnO₆八面体、2个等价的CoO₆八面体、8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2.04~2.21 Å之间。该体系包含3个不等价的平均价态为+3.67的锰（Mn³·⁶⁺）位点。在第一个Mn³·⁶⁺位点中，Mn³·⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角，同时与4个MnO₆八面体、8个LiO₆八面体共边。共角八面体的倾斜角范围为3°~11°，Mn-O键长分布在1.83~2.14 Å之间。在第二个Mn³·⁶⁺位点中，Mn³·⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角，同时与2个等价的CoO₆八面体、4个MnO₆八面体、6个LiO₆八面体共边。共角八面体的倾斜角范围为8°~10°，Mn-O键长分布在1.97~2.29 Å之间。在第三个Mn³·⁶⁺位点中，Mn³·⁶⁺与6个O²⁻原子配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角，同时与6个LiO₆八面体、6个MnO₆八面体共边。共角八面体的倾斜角范围为7°~10°，Mn-O键长分布在1.97~2.27 Å之间。三价钴（Co³⁺）与6个O²⁻原子配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角，同时与2个等价的MnO₆八面体、2个等价的CoO₆八面体、8个LiO₆八面体共边。共角八面体的倾斜角范围为1°~13°，Co-O键长分布在1.80~2.11 Å之间。该体系包含10个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻与3个Li¹⁺和3个Mn³·⁶⁺原子配位，形成兼具共边与共角连接的OLi₃Mn₃八面体，共角八面体的倾斜角范围为3°~8°。在第二个O²⁻位点中，O²⁻与3个Li¹⁺、2个等价的Mn³·⁶⁺以及1个Co³⁺原子配位，形成畸变OLi₃Mn₂Co八面体，该八面体与6个OLi₃Mn₃八面体共角，同时与12个OLi₃Mn₂Co八面体共边，共角八面体的倾斜角范围为1°~5°。在第三个O²⁻位点中，O²⁻与5个Li¹⁺和1个Mn³·⁶⁺原子配位，形成OLi₅Mn八面体，该八面体与6个OLi₅Co八面体共角，同时与12个OLi₃Mn₃八面体共边，共角八面体的倾斜角范围为1°~9°。在第四个O²⁻位点中，O²⁻与3个Li¹⁺和3个Mn³·⁶⁺原子配位，形成兼具共边与共角连接的OLi₃Mn₃八面体，共角八面体的倾斜角范围为2°~10°。在第五个O²⁻位点中，O²⁻与4个Li¹⁺和2个等价的Co³⁺原子配位，形成OLi₄Co₂八面体，该八面体与6个OLi₃Mn₃八面体共角，同时与12个OLi₃Mn₂Co八面体共边，共角八面体的倾斜角范围为1°~12°。在第六个O²⁻位点中，O²⁻与3个Li¹⁺和3个Mn³·⁶⁺原子配位，形成OLi₃Mn₃八面体，该八面体与6个OLi₄Co₂八面体共角，同时与12个OLi₃Mn₂Co八面体共边，共角八面体的倾斜角范围为2°~12°。在第七个O²⁻位点中，O²⁻与5个Li¹⁺和1个Co³⁺原子配位，形成兼具共边与共角连接的OLi₅Co八面体，共角八面体的倾斜角范围为1°~8°。在第八个O²⁻位点中，O²⁻与3个Li¹⁺和3个Mn³·⁶⁺原子配位，形成畸变OLi₃Mn₃八面体，该八面体与6个OLi₃Mn₂Co八面体共角，同时与12个OLi₃Mn₃八面体共边，共角八面体的倾斜角范围为1°~6°。在第九个O²⁻位点中，O²⁻与3个Li¹⁺、1个Mn³·⁶⁺以及2个等价的Co³⁺原子配位，形成OLi₃MnCo₂八面体，该八面体与6个OLi₄Co₂八面体共角，同时与12个OLi₃Mn₃八面体共边，共角八面体的倾斜角范围为2°~9°。在第十个O²⁻位点中，O²⁻与4个Li¹⁺和2个等价的Mn³·⁶⁺原子配位，形成OLi₄Mn₂八面体，该八面体与6个OLi₄Co₂八面体共角，同时与12个OLi₃Mn₃八面体共边，共角八面体的倾斜角范围为1°~10°。