The Effect of the Ratio of [M/(B plus P)] on the Configuration of Anionic Groups: Synthesis of the Borate-Phosphate LiPb4(BO3)(PO4)2

Compounds containing both B-O and P-O groups are of wide interest and have been classified into borophosphates and borate-phosphates by R. Kniep et al. In addition to the B/P ratio, analysis results show that regulating the [M/(B+P)] ratio is also an effective strategy to synthesize new borate-phosphates. The first lithium lead borate-phosphate, LiPb4(BO3)(PO4)(2), was synthesized by regulating this ratio. This compound crystallizes in the orthorhombic space group Pbca (No. 61). It possesses a 3D structure with a corrugated 2D layer of [B2Pb8O18] that is further connected by a [LiP2O8] chain; both BO3 and PO4 were isolated. First-principle theoretical studies were performed to aid the understanding of the electronic structures and the linear optical properties. In addition, thermal analysis, IR spectroscopy, and UV/Vis/NIR diffuse reflectance spectroscopy were performed on the reported material.