Materials Data on LiTi2O4 by Materials Project

LiTi2O4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.50+ atoms to form distorted corner-sharing OLiTi3 tetrahedra.

LiTi₂O₄ 以单斜晶系P2₁/m空间群结晶，其晶体结构为三维骨架结构。锂离子（Li⁺）以矩形跷跷板状配位构型与四个氧离子（O²⁻）成键，Li–O键的键长分布范围为1.93~2.13 埃。体系中存在两个不等价的Ti³.5⁺配位位点：在第一个Ti³.5⁺位点中，Ti³.5⁺与六个O²⁻成键，形成共边型TiO₆八面体，该位点包含四条键长为2.01 Å的短Ti–O键与两条键长为2.02 Å的长Ti–O键；在第二个Ti³.5⁺位点中，Ti³.5⁺同样与六个O²⁻成键形成共边型TiO₆八面体，其Ti–O键键长分布范围为1.98~2.10 埃。此外，体系中存在三个不等价的O²⁻配位位点：前两个O²⁻位点中，O²⁻均以矩形跷跷板状配位构型与一个Li⁺和三个Ti³.5⁺成键；第三个O²⁻位点中，O²⁻与一个Li⁺和三个Ti³.5⁺成键，形成畸变的共角型OLiTi₃四面体。