Materials Data on Li(NiO2)5 by Materials Project

Li(NiO2)5 is beta indium sulfide-derived structured and 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 NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent Ni+3.80+ sites. In the first Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) Ni–O bond length. In the third Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms.Li(NiO₂)₅为β-硫化铟衍生结构，结晶于三斜晶系P-1空间群。该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NiO₆八面体共享顶点，并与六个NiO₆八面体共享棱边。共顶点八面体的倾斜角范围为12°~15°。Li—O键长分布于2.12~2.14 Å之间。存在三个不等价的Ni^(3.80+)位点。在第一个Ni^(3.80+)位点中，Ni^(3.80+)与六个O²⁻配位形成NiO₆八面体，该八面体与一个LiO₆八面体共享一个顶点、与一个LiO₆八面体共享一条棱边，并与六个NiO₆八面体共享棱边。共顶点八面体的倾斜角为13°。Ni—O键长分布于1.86~1.89 Å之间。在第二个Ni^(3.80+)位点中，Ni^(3.80+)与六个O²⁻配位形成NiO₆八面体，该八面体与两个等价的LiO₆八面体共享棱边，并与六个NiO₆八面体共享棱边。该位点存在四条键长为1.87 Å的较短Ni—O键与两条键长为1.88 Å的较长Ni—O键。在第三个Ni^(3.80+)位点中，Ni^(3.80+)与六个O²⁻配位形成NiO₆八面体，该八面体与两个等价的LiO₆八面体共享顶点、与一个LiO₆八面体共享棱边，并与六个NiO₆八面体共享棱边。共顶点八面体的倾斜角范围为12°~15°。Ni—O键长分布于1.87~2.00 Å之间。存在五个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变T型配位构型与三个Ni^(3.80+)原子结合。在第二个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与一个Li⁺和三个Ni^(3.80+)原子结合。在第三个O²⁻位点中，O²⁻以畸变T型配位构型与三个Ni^(3.80+)原子结合。在第四个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与一个Li⁺和三个Ni^(3.80+)原子结合。在第五个O²⁻位点中，O²⁻以矩形跷跷板型配位构型与一个Li⁺和三个Ni^(3.80+)原子结合。