Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.19 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, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three 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 2.05–2.23 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 CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the fourth 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. All Li–O bond lengths are 2.12 Å. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There is five shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are two inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 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 3–6°. There are a spread of Co–O bond distances ranging from 1.99–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Li₇Mn₂(CoO₄)₃ 为源自卡氏银锰矿（Caswellsilverite）的晶体结构，结晶于三斜晶系P-1空间群，整体为三维框架结构。该晶体存在4个不等价的Li⁺配位位点。在第一个Li⁺位点中，Li⁺与6个O²⁻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MnO₆八面体共角、与3个CoO₆八面体共角；同时与2个等价MnO₆八面体共边、与3个CoO₆八面体共边、与7个LiO₆八面体共边。共角八面体的倾斜角范围为4°~8°，Li-O键长分布于2.07~2.19 Å之间。在第二个Li⁺位点中，Li⁺与6个O²⁻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MnO₆八面体共角、与3个CoO₆八面体共角；同时与2个等价MnO₆八面体共边、与3个CoO₆八面体共边、与7个LiO₆八面体共边。共角八面体的倾斜角范围为4°~10°，Li-O键长分布于2.05~2.23 Å之间。在第三个Li⁺位点中，Li⁺与6个O²⁻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MnO₆八面体共角、与3个CoO₆八面体共角；同时与2个等价MnO₆八面体共边、与3个CoO₆八面体共边、与7个LiO₆八面体共边。共角八面体的倾斜角范围为3°~10°，Li-O键长分布于2.06~2.23 Å之间。在第四个Li⁺位点中，Li⁺与6个O²⁻配位形成LiO₆八面体，该八面体与6个LiO₆八面体共角、与6个LiO₆八面体共边，同时与6个等价MnO₆八面体共边。共角八面体的倾斜角范围为8°~10°，所有Li-O键长均为2.12 Å。Mn⁴.⁵⁺与6个O²⁻配位形成MnO₆八面体，该八面体与6个LiO₆八面体共角、与3个等价MnO₆八面体共边、与9个LiO₆八面体共边。共角八面体的倾斜角范围为7°~8°，Mn-O键长存在5个较短的（1.95 Å）与1个较长的（1.96 Å）。该晶体存在2个不等价的Co².⁶⁷⁺配位位点。在第一个Co².⁶⁷⁺位点中，Co².⁶⁷⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角、与6个LiO₆八面体共边，同时与6个等价CoO₆八面体共边。共角八面体的倾斜角范围为4°~6°，Co-O键长分布于1.99~2.06 Å之间。在第二个Co².⁶⁷⁺位点中，Co².⁶⁷⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个LiO₆八面体共角、与6个LiO₆八面体共边，同时与6个CoO₆八面体共边。共角八面体的倾斜角范围为3°~6°，Co-O键长分布于1.99~2.08 Å之间。该晶体存在6个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻与4个Li⁺和2个等价Mn⁴.⁵⁺配位，形成兼具共角与共边连接的OLi₄Mn₂八面体配位环境，共角八面体的倾斜角范围为0°~7°。在第二个O²⁻位点中，O²⁻与3个Li⁺和3个Co².⁶⁷⁺配位，形成兼具共角与共边连接的OLi₃Co₃八面体配位环境，共角八面体的倾斜角范围为0°~5°。在第三个O²⁻位点中，O²⁻与4个Li⁺和2个等价Mn⁴.⁵⁺配位，形成兼具共角与共边连接的OLi₄Mn₂八面体配位环境，共角八面体的倾斜角范围为0°~7°。在第四个O²⁻位点中，O²⁻与4个Li⁺和2个等价Mn⁴.⁵⁺配位，形成兼具共角与共边连接的OLi₄Mn₂八面体配位环境，共角八面体的倾斜角范围为0°~7°。在第五个O²⁻位点中，O²⁻与3个Li⁺和3个Co².⁶⁷⁺配位，形成兼具共角与共边连接的OLi₃Co₃八面体配位环境，共角八面体的倾斜角范围为0°~3°。在第六个O²⁻位点中，O²⁻与3个Li⁺和3个Co².⁶⁷⁺配位，形成兼具共角与共边连接的OLi₃Co₃八面体配位环境，共角八面体的倾斜角范围为0°~5°。