Materials Data on Mn(CoO2)4 by Materials Project

Mn(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with eight CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. There are four inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Co–O bond distances ranging from 2.04–2.16 Å. In the second Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (2.02 Å) and four longer (2.05 Å) Co–O bond lengths. In the third Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the fourth Co+2.25+ site, Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.91 Å) and four longer (1.92 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn7+ and two Co+2.25+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co+2.25+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn7+ and three Co+2.25+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.25+ atoms.

Mn(CoO₂)₄为β-硫化铟（beta indium sulfide）衍生结构，结晶于三斜晶系P-1空间群。该结构为三维构型。Mn⁷⁺与六个O²⁻原子配位，形成MnO₆八面体，该八面体与八个CoO₆八面体共边连接。Mn-O键的键长分布范围为1.92~1.94 Å。体系中存在四个不等价的Co²·²⁵⁺位点。
在第一个Co²·²⁵⁺位点中，Co²·²⁵⁺与六个O²⁻原子配位，形成CoO₆八面体；该八面体与六个等价的CoO₆八面体共角连接，同时与两个等价的MnO₆八面体以及四个CoO₆八面体共边连接。共角八面体的倾斜角分布范围为10~14°。该位点的Co-O键键长分布范围为2.04~2.16 Å。
在第二个Co²·²⁵⁺位点中，Co²·²⁵⁺与六个O²⁻原子配位，形成CoO₆八面体；该八面体与六个等价的CoO₆八面体共角连接，同时与两个等价的MnO₆八面体以及四个CoO₆八面体共边连接。共角八面体的倾斜角分布范围为10~14°。该位点存在两个较短的Co-O键（键长为2.02 Å）与四个较长的Co-O键（键长为2.05 Å）。
在第三个Co²·²⁵⁺位点中，Co²·²⁵⁺与六个O²⁻原子配位，形成CoO₆八面体，该八面体与两个等价的MnO₆八面体以及六个CoO₆八面体共边连接。该位点的Co-O键键长分布范围为1.88~1.91 Å。
在第四个Co²·²⁵⁺位点中，Co²·²⁵⁺与六个O²⁻原子配位，形成CoO₆八面体，该八面体与两个等价的MnO₆八面体以及六个CoO₆八面体共边连接。该位点存在两个较短的Co-O键（键长为1.91 Å）与四个较长的Co-O键（键长为1.92 Å）。
体系中存在四个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变T型配位构型与一个Mn⁷⁺和两个Co²·²⁵⁺原子配位。在第二个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与一个Mn⁷⁺和三个Co²·²⁵⁺原子配位。在第三个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与一个Mn⁷⁺和三个Co²·²⁵⁺原子配位。在第四个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与四个Co²·²⁵⁺原子配位。