One-dimensional or three-dimensional NbTe 4 : crystal growth, crystal and electronic structures, and Li-ion storage study

A successful synthesis of NbTe4 via a cost-effective, bulk-production-capable modified solid-state reaction was demonstrated in this work. The X-ray diffraction pattern confirms that the synthesised material is tetragonal-NbTe4 (P4/mcc). The crystal orbital Hamilton population (COHP) results suggest that NbTe4 may be interpreted as a 3D network of Nb atoms connected by Te2 dimers. TB-LMTO-ASA calculations found the metallic nature of NbTe4 and the strong bonding character of Nb-Te and Te-Te interactions. In addition, the electronic and electrochemical properties of NbTe4 have been investigated in a Li-ion half-cell configuration. The electrochemical test in a lithium-ion half-cell configuration indicates that Li+ can readily intercalate and deintercalate from the NbTe4 structure, yielding a 1st-cycle capacity of 407.7 mAh/g. The investigation of the Li+ storage process in NbTe4 suggests that diffusion-controlled storage is the primary mechanism. The findings from the studies will help develop a deeper understanding of transition-metal telluride-based materials and their implications for next-generation Li-ion and beyond Li-ion batteries.