Materials Data on Li2Ti3NiO8 by Materials Project

Li2NiTi3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.04 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 three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (1.96 Å) and one longer (2.09 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with four OTi3Ni trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Ni2+ atom to form distorted corner-sharing OTi3Ni trigonal pyramids.

Li₂NiTi₃O₈为尖晶石衍生结构，结晶于三方晶系R3m空间群。其结构为三维框架结构。存在两个不等价的Li⁺位点。在第一个Li⁺位点中，Li⁺与四个O²⁻原子配位，形成LiO₄四面体，该四面体与三个等价的LiO₆八面体、九个等价的TiO₆八面体共角相连。共角八面体的倾斜角范围为57°~63°。Li–O键存在三个较短键长（2.00 Å）与一个较长键长（2.04 Å）。在第二个Li⁺位点中，Li⁺与六个O²⁻原子配位，形成LiO₆八面体，该八面体与三个等价的LiO₄四面体、三个等价的NiO₄四面体共角相连，并与六个等价的TiO₆八面体共边相连。Li–O键存在三个较短键长（2.10 Å）与三个较长键长（2.12 Å）。Ti⁴+与六个O²⁻原子配位，形成TiO₆八面体，该八面体与三个等价的LiO₄四面体、三个等价的NiO₄四面体共角相连，与两个等价的LiO₆八面体、四个等价的TiO₆八面体共边相连。Ti–O键的键长分布范围为1.92~2.04 Å。Ni²+与四个O²⁻原子配位，形成NiO₄四面体，该四面体与三个等价的LiO₆八面体、九个等价的TiO₆八面体共角相连。共角八面体的倾斜角范围为58°~60°。Ni–O键存在三个较短键长（1.96 Å）与一个较长键长（2.09 Å）。存在四个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻呈畸变矩形跷跷板状配位几何，与一个Li⁺和三个等价的Ti⁴+原子相连。在第二个O²⁻位点中，O²⁻与两个Li⁺和两个等价的Ti⁴+原子配位，形成畸变OLi₂Ti₂三角锥，该三角锥与四个OTi₃Ni三角锥共角相连，并与两个等价的OLi₂Ti₂三角锥共边相连。在第三个O²⁻位点中，O²⁻呈畸变矩形跷跷板状配位几何，与一个Li⁺、两个等价的Ti⁴+和一个Ni²+原子相连。在第四个O²⁻位点中，O²⁻与三个等价的Ti⁴+和一个Ni²+原子配位，形成畸变共角OTi₃Ni三角锥。