Materials Data on Li2Co3NiO8 by Materials Project

Li2Co3NiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 NiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are four shorter (2.10 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.14 Å) and four longer (2.17 Å) Li–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. All Co–O bond lengths are 1.93 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent NiO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There is two shorter (1.91 Å) and four longer (2.00 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 equivalent Co4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co4+ atoms. In the third O2- site, O2- is bonded to two Li1+, two Co4+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi2Co2Ni square pyramids.

Li₂Co₃NiO₈ 结晶于单斜晶系C2/m空间群。其晶体结构为三维骨架结构，存在两种不等价的Li⁺配位位点。在第一种Li⁺位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与6个等价的NiO₆八面体共顶点，与2个等价的LiO₆八面体共棱，同时与6个等价的CoO₆八面体共棱。共顶点八面体的倾斜角范围为11°~12°，Li–O键长分为两组：4个较短键长为2.10 Å，2个较长键长为2.15 Å。在第二种Li⁺位点中，Li⁺与6个O²⁻原子配位形成LiO₆八面体，该八面体与6个等价的CoO₆八面体共顶点，与2个等价的LiO₆八面体共棱，与2个等价的NiO₆八面体共棱，同时与4个等价的CoO₆八面体共棱。共顶点八面体的倾斜角范围为9°~12°，Li–O键长分为两组：2个较短键长为2.14 Å，4个较长键长为2.17 Å。存在两种不等价的Co⁴+配位位点。在第一种Co⁴+位点中，Co⁴+与6个O²⁻原子配位形成CoO₆八面体，该八面体与6个等价的LiO₆八面体共顶点，与2个等价的LiO₆八面体共棱，与2个等价的NiO₆八面体共棱，同时与4个等价的CoO₆八面体共棱。共顶点八面体的倾斜角范围为9°~12°，所有Co–O键长均为1.93 Å。在第二种Co⁴+位点中，Co⁴+与6个O²⁻原子配位形成CoO₆八面体，该八面体与2个等价的NiO₆八面体共棱，与4个LiO₆八面体共棱，同时与4个CoO₆八面体共棱。Co–O键长分布范围为1.86~1.90 Å。Ni²+与6个O²⁻原子配位形成NiO₆八面体，该八面体与6个等价的LiO₆八面体共顶点，与2个等价的LiO₆八面体共棱，同时与6个等价的CoO₆八面体共棱。共顶点八面体的倾斜角范围为11°~12°，Ni–O键长分为两组：2个较短键长为1.91 Å，4个较长键长为2.00 Å。存在三种不等价的O²⁻配位位点。在第一种O²⁻位点中，O²⁻以矩形跷跷板型几何构型配位，结合1个Li⁺、2个等价的Co⁴+以及1个Ni²+原子。在第二种O²⁻位点中，O²⁻以矩形跷跷板型几何构型配位，结合1个Li⁺以及3个Co⁴+原子。在第三种O²⁻位点中，O²⁻与2个Li⁺、2个Co⁴+以及1个Ni²+原子配位，形成兼具顶点共享与棱共享特征的OLi₂Co₂Ni四方锥结构。