Materials Data on LiCo3NiO8 by Materials Project

LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.14 Å) and two longer (2.16 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There is two shorter (1.97 Å) and four longer (2.01 Å) Co–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six CoO6 octahedra. There is two shorter (1.87 Å) and four longer (1.88 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Co+3.67+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co+3.67+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms.

LiCo₃NiO₈为β硫化铟（beta indium sulfide）衍生结构，结晶于单斜晶系（monoclinic）C2/m空间群（space group）。该结构为三维骨架结构。Li⁺（Li1+）与6个O²⁻（O2-）配位形成畸变LiO₆八面体（octahedra），该八面体与6个等价的CoO₆八面体共角，同时与2个等价的NiO₆八面体及4个等价的CoO₆八面体共边。共角八面体的倾斜角范围为13°~14°。Li—O键长分为两组：4条键长较短，为2.14 Å，剩余2条键长较长，为2.16 Å。
体系中存在两个不等价的Co⁺3.67+位点：在第一个Co⁺3.67+位点中，Co⁺3.67+与6个O²⁻配位形成CoO₆八面体，该八面体与2个等价的LiO₆八面体、2个等价的NiO₆八面体及4个CoO₆八面体共边，Co—O键距分布范围为1.88~1.91 Å。在第二个Co⁺3.67+位点中，Co⁺3.67+与6个O²⁻配位形成CoO₆八面体，该八面体与6个等价的LiO₆八面体共角，同时与2个等价的NiO₆八面体及4个等价的CoO₆八面体共边，共角八面体的倾斜角范围为13°~14°；该位点的Co—O键长分为两组：2条键长较短，为1.97 Å，剩余4条键长较长，为2.01 Å。
Ni⁴+（Ni4+）与6个O²⁻配位形成NiO₆八面体，该八面体与2个等价的LiO₆八面体及6个CoO₆八面体共边，Ni—O键长分为两组：2条键长较短，为1.87 Å，剩余4条键长较长，为1.88 Å。
体系中存在三个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以类矩形跷跷板几何构型（rectangular see-saw-like geometry）与1个Li⁺、2个Co⁺3.67+及1个Ni⁴+配位；在第二个O²⁻位点中，O²⁻以三配位几何构型（3-coordinate geometry）与2个等价的Co⁺3.67+及1个Ni⁴+配位；在第三个O²⁻位点中，O²⁻以类矩形跷跷板几何构型（rectangular see-saw-like geometry）与1个Li⁺及3个Co⁺3.67+配位。