Materials Data on Li9Mn7O16 by Materials Project

Li9Mn7O16 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 six equivalent MnO6 octahedra, edges with five MnO6 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 2.13–2.33 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 five MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.07 Å) and two longer (2.21 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.16 Å) and two longer (2.17 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 LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.04 Å) and two longer (2.26 Å) Li–O bond lengths. There are three inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (1.95 Å) and two longer (2.27 Å) Mn–O bond lengths. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the third Mn+3.29+ site, Mn+3.29+ 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 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

Li₉Mn₇O₁₆具有类卡斯韦尔银矿（Caswellsilverite）结构，结晶于单斜晶系C2/m空间群，其结构为三维网状结构。该体系存在5个不等价的Li⁺位点。
在第一个Li⁺位点中，Li⁺与6个O²⁻成键，形成LiO₆八面体；该八面体与6个等价的MnO₆八面体共角，与5个MnO₆八面体以及7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2.13~2.33 Å之间。
在第二个Li⁺位点中，Li⁺与6个O²⁻成键形成LiO₆八面体；该八面体与1个LiO₆八面体共1个角、与5个MnO₆八面体共角，与6个LiO₆八面体以及6个MnO₆八面体共边。共角八面体的倾斜角范围为5°~7°，Li-O键长分布在2.14~2.16 Å之间。
在第三个Li⁺位点中，Li⁺与6个O²⁻成键形成LiO₆八面体；该八面体与2个等价的MnO₆八面体、4个等价的LiO₆八面体共角，与6个LiO₆八面体以及6个MnO₆八面体共边。共角八面体的倾斜角范围为8°~9°，其中存在4条较短的Li-O键（2.07 Å）与2条较长的Li-O键（2.21 Å）。
在第四个Li⁺位点中，Li⁺与6个O²⁻成键形成LiO₆八面体；该八面体与6个MnO₆八面体共角，与4个等价的MnO₆八面体以及8个LiO₆八面体共边。共角八面体的倾斜角为6°，其中存在4条较短的Li-O键（2.16 Å）与2条较长的Li-O键（2.17 Å）。
在第五个Li⁺位点中，Li⁺与6个O²⁻成键形成LiO₆八面体；该八面体与6个LiO₆八面体共角，与6个LiO₆八面体以及6个MnO₆八面体共边。共角八面体的倾斜角范围为7°~9°，其中存在4条较短的Li-O键（2.04 Å）与2条较长的Li-O键（2.26 Å）。
该体系存在3个不等价的、氧化态为+3.29的锰离子位点。在第一个锰离子位点中，该锰离子与6个O²⁻成键形成MnO₆八面体；该八面体与6个LiO₆八面体共角，与4个等价的MnO₆八面体以及8个LiO₆八面体共边。共角八面体的倾斜角范围为5°~6°，其中存在4条较短的Mn-O键（1.95 Å）与2条较长的Mn-O键（2.27 Å）。
在第二个锰离子位点中，该锰离子与6个O²⁻成键形成MnO₆八面体；该八面体与6个等价的LiO₆八面体共角，与5个MnO₆八面体以及7个LiO₆八面体共边。共角八面体的倾斜角范围为5°~10°，Mn-O键长分布在1.94~2.25 Å之间。
在第三个锰离子位点中，该锰离子与6个O²⁻成键形成MnO₆八面体；该八面体与6个LiO₆八面体共角，与6个LiO₆八面体以及6个MnO₆八面体共边。共角八面体的倾斜角范围为6°~8°，Mn-O键长分布在1.96~2.26 Å之间。
该体系存在6个不等价的O²⁻位点。
在第一个O²⁻位点中，O²⁻与4个Li⁺以及2个氧化态为+3.29的锰离子成键，形成兼具共角与共边特征的OLi₄Mn₂八面体。共角八面体的倾斜角范围为0°~3°。
在第二个O²⁻位点中，O²⁻与3个Li⁺以及3个氧化态为+3.29的锰离子成键，形成OLi₃Mn₃八面体；该八面体与6个OLi₄Mn₂八面体共角，与12个OLi₃Mn₃八面体共边。共角八面体的倾斜角范围为0°~3°。
在第三个O²⁻位点中，O²⁻与4个Li⁺以及2个等价的氧化态为+3.29的锰离子成键，形成兼具共角与共边特征的OLi₄Mn₂八面体。共角八面体的倾斜角范围为0°~6°。
在第四个O²⁻位点中，O²⁻与3个Li⁺以及3个氧化态为+3.29的锰离子成键，形成兼具共角与共边特征的OLi₃Mn₃八面体。共角八面体的倾斜角范围为0°~6°。
在第五个O²⁻位点中，O²⁻与3个Li⁺以及3个氧化态为+3.29的锰离子成键，形成OLi₃Mn₃八面体；该八面体与6个OLi₃Mn₃八面体共角，与12个OLi₄Mn₂八面体共边。共角八面体的倾斜角范围为0°~6°。
在第六个O²⁻位点中，O²⁻与3个Li⁺以及3个氧化态为+3.29的锰离子成键，形成兼具共角与共边特征的OLi₃Mn₃八面体。共角八面体的倾斜角范围为0°~6°。