Materials Data on Li9Co7O16 by Materials Project

Li9Co7O16 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 CoO6 octahedra, edges with five 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 2.08–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.10 Å) and four longer (2.24 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are two shorter (2.04 Å) and four longer (2.20 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 two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 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 8–10°. There are four shorter (2.10 Å) and two longer (2.16 Å) Li–O bond lengths. There are three inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 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 4–5°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the third Co+3.29+ site, Co+3.29+ 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 1–8°. There are four shorter (2.01 Å) and two longer (2.08 Å) Co–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.29+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°.

Li₉Co₇O₁₆具有类卡斯韦尔银矿（Caswellsilverite）结构，结晶于单斜晶系C2/m空间群，整体为三维结构。体系中存在5个非等价的Li⁺晶位。
在第一个Li⁺晶位中，Li⁺与6个O²⁻成键形成LiO₆八面体，该八面体与6个等价的CoO₆八面体共角、与5个CoO₆八面体共边，同时与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2.08~2.18 Å之间。
在第二个Li⁺晶位中，Li⁺与6个O²⁻成键形成LiO₆八面体，该八面体与6个CoO₆八面体共角、与4个等价的CoO₆八面体共边，同时与8个LiO₆八面体共边。共角八面体的倾斜角范围为1°~4°，Li-O键长包含2个较短键（2.10 Å）与4个较长键（2.24 Å）。
在第三个Li⁺晶位中，Li⁺与6个O²⁻成键形成LiO₆八面体，该八面体分别与2个等价的LiO₆八面体、4个等价的CoO₆八面体共角，同时与6个LiO₆八面体、6个CoO₆八面体共边。共角八面体的倾斜角范围为4°~8°，Li-O键长包含2个较短键（2.04 Å）与4个较长键（2.20 Å）。
在第四个Li⁺晶位中，Li⁺与6个O²⁻成键形成LiO₆八面体，该八面体分别与2个等价的LiO₆八面体、4个CoO₆八面体共角，同时与6个LiO₆八面体、6个CoO₆八面体共边。共角八面体的倾斜角范围为5°~10°，Li-O键长分布于2.05~2.25 Å之间。
在第五个Li⁺晶位中，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LiO₆八面体和6个CoO₆八面体共边。共角八面体的倾斜角范围为8°~10°，Li-O键长包含4个较短键（2.10 Å）与2个较长键（2.16 Å）。
体系中存在3个非等价的形式电荷为+3.29的钴离子晶位。
在第一个钴离子（形式电荷+3.29）晶位中，Co³.²⁺与6个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共角、与5个CoO₆八面体共边，同时与7个LiO₆八面体共边。共角八面体的倾斜角范围为4°~5°，Co-O键长分布于1.87~1.94 Å之间。
在第二个钴离子（形式电荷+3.29）晶位中，Co³.²⁺与6个O²⁻成键形成CoO₆八面体，该八面体与6个等价的LiO₆八面体共角、与5个CoO₆八面体共边，同时与7个LiO₆八面体共边。共角八面体的倾斜角范围为3°~10°，Co-O键长分布于1.94~2.09 Å之间。
在第三个钴离子（形式电荷+3.29）晶位中，Co³.²⁺与6个O²⁻成键形成CoO₆八面体，该八面体与6个LiO₆八面体共角、与6个LiO₆八面体和6个CoO₆八面体共边。共角八面体的倾斜角范围为1°~8°，Co-O键长包含4个较短键（2.01 Å）与2个较长键（2.08 Å）。
体系中存在5个非等价的O²⁻晶位。
在第一个O²⁻晶位中，O²⁻与3个Li⁺和3个Co³.²⁺成键，形成兼具共角与共边特征的OLi₃Co₃八面体。共角八面体的倾斜角范围为0°~7°。
在第二个O²⁻晶位中，O²⁻与4个Li⁺和2个Co³.²⁺成键，形成兼具共角与共边特征的OLi₄Co₂八面体。共角八面体的倾斜角范围为0°~7°。
在第三个O²⁻晶位中，O²⁻与3个Li⁺和3个Co³.²⁺成键，形成兼具共角与共边特征的OLi₃Co₃八面体。共角八面体的倾斜角范围为0°~3°。
在第四个O²⁻晶位中，O²⁻与4个Li⁺和2个等价的Co³.²⁺成键形成OLi₄Co₂八面体，该八面体与6个OLi₄Co₂八面体共角、与12个OLi₃Co₃八面体共边。共角八面体的倾斜角范围为0°~9°。
在第五个O²⁻晶位中，O²⁻与3个Li⁺和3个Co³.²⁺成键，形成兼具共角与共边特征的OLi₃Co₃八面体。共角八面体的倾斜角范围为2°~9°。