Atomic insights into the oxidative degradation mechanisms of sulfide solid electrolytes

This database contains phosphorus and sulfur K-edge X-ray absorption near-edge structure (XANES) of delithiated Lithium-Phosphorus-Sulfur compounds. The structures were generated by a computational delithiation procedure of β-Li3PS4 with density functional theory calculations, where we systematically enumerated distinct lithium/vacancy orderings in the super cells with the general composition Li12-xP4S16 (i.e., four Li3PS4 formula units and x from 0 to 12). The database contains a total of 2227 P K-edge and 8885 S K-edge XANES spectra of symmetrically inequivalent absorbing P and S sites. The XANES spectra were calculated using the excited electron and core hole method as implemented in The Vienna Ab initio Simulation Package (VASP) 6.2.1. Details of the structure generation procedure as well as the VASP simulations can be found in the associated manuscript (see reference below).本数据库收录了脱锂态锂磷硫化合物的磷（P）与硫（S）K边X射线吸收近边结构谱（X-ray absorption near-edge structure, XANES）。这些结构通过对β相Li₃PS₄（β-Li3PS4）开展脱锂计算流程生成，计算采用密度泛函理论完成；研究中针对通式为Li₁₂₋ₓP₄S₁₆（即包含4个Li3PS4结构单元，x取值范围为0至12）的超胞，系统枚举了不同的锂/空位有序排布方式。本数据库共收录2227条磷K边与8885条硫K边XANES谱，对应对称性不等价的吸光磷、硫位点。本数据集的XANES谱采用激发电子-芯空穴方法计算，该方法基于维也纳从头算模拟包（Vienna Ab initio Simulation Package, VASP）6.2.1版本实现。结构生成流程以及VASP模拟的详细信息可参见相关手稿（见下文参考文献）。