Materials Data on LiMn2(CoO4)2 by Materials Project

LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.50+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom.

LiMn₂(CoO₄)₂结晶于三斜晶系P-1空间群，其结构为三维骨架结构。Li⁺与六个O²⁻配位形成LiO₆八面体，该八面体与六个等价的MnO₆八面体共享顶点、与两个等价的MnO₆八面体共享棱，同时与四个CoO₆八面体共享棱。共享顶点的八面体倾斜角范围为9°~11°，Li—O键的键长分布在2.13~2.18 Å之间。
存在两个非等价的Mn⁴.5+位点：在第一个Mn⁴.5+位点中，Mn⁴.5+与六个O²⁻配位形成MnO₆八面体，该八面体与六个等价的LiO₆八面体共享顶点、与两个等价的MnO₆八面体共享棱，同时与四个CoO₆八面体共享棱；共享顶点的八面体倾斜角范围为9°~11°，Mn—O键长包含4个1.95 Å的较短键与2个1.96 Å的较长键。
在第二个Mn⁴.5+位点中，Mn⁴.5+与六个O²⁻配位形成MnO₆八面体，该八面体与两个等价的LiO₆八面体共享棱、与两个等价的MnO₆八面体共享棱，同时与四个CoO₆八面体共享棱，Mn—O键的键长分布在1.92~1.95 Å之间。
存在两个非等价的Co³+位点：在第一个Co³+位点中，Co³+与六个O²⁻配位形成CoO₆八面体，该八面体与两个等价的LiO₆八面体共享棱、与两个等价的CoO₆八面体共享棱，同时与四个MnO₆八面体共享棱，Co—O键的键长分布在1.92~2.02 Å之间。
在第二个Co³+位点中，Co³+与六个O²⁻配位形成CoO₆八面体，该八面体与两个等价的LiO₆八面体共享棱、与两个等价的CoO₆八面体共享棱，同时与四个MnO₆八面体共享棱，Co—O键的键长分布在1.87~1.92 Å之间。
存在四个非等价的O²⁻位点：在第一个O²⁻位点中，O²⁻为三配位几何，与1个Mn⁴.5+和2个Co³+原子成键；在第二个O²⁻位点中，O²⁻为矩形跷跷板型配位，与1个Li⁺、2个Mn⁴.5+和1个Co³+原子成键；在第三个O²⁻位点中，O²⁻为矩形跷跷板型配位，与1个Li⁺、1个Mn⁴.5+和2个Co³+原子成键；在第四个O²⁻位点中，O²⁻为矩形跷跷板型配位，与1个Li⁺、2个Mn⁴.5+和1个Co³+原子成键。