The 3D ternary Li₂GeO₃ compound, which could serve as the electrolyte material in Li⁺-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The essential properties are fully explored through the first-principles method. In the delicate calculations and analyses, the main features of atom-dominated electronic energy spectrum, space-charge distribution, and atom-/orbital-projected density of states are sufficient to identify the critical multi-orbital hybridizations of the chemical bonds: 2s-(2p_x, 2p_y, 2p_z) and (4s, 4p_x, 4p_y, 4p_z)-(2s, 2p_x, 2p_y, 2p_z), respectively, for Li-O and Ge-O. This system possesses a large indirect gap of Eg = 3.77 eV. There exist a lot of significant covalent bonds, with an obvious non-uniformity and anisotropy. In addition, spin-dependent magnetic configurations are completely absent. The theoretical framework could be developed to investigate the important features of anode and cathode materials related to lithium oxide compounds.

3D三元Li ₂ GeO ₃化合物可作为基于Li ⁺的电池的电解质材料，表现出不同寻常的晶格对称性（斜方晶体），能带结构，电荷密度分布和态密度。通过第一原理方法充分探索了基本特性。在精细的计算和分析中，原子为主的电子能谱，空间电荷分布以及原子/轨道投影的状态密度的主要特征足以确定化学键的关键多轨道杂化：2s- （2p_X，2p_ÿ，2p_ž）和（4s，4p_X，4p_ÿ，4p_ž）-（2s，2p_X，2p_ÿ，2p_ž）分别用于Li-O和Ge-O。该系统具有较大的间接间隙，例如Eg = 3.77 eV。存在许多显着的共价键，具有明显的不均匀性和各向异性。此外，完全不存在自旋相关的磁性结构。可以开发理论框架来研究与氧化锂化合物有关的阳极和阴极材料的重要特征。