The Effect of the Ratio of [M/(B+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, LiPb 4 (BO 3 )(PO 4 ) 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 [B 2 Pb 8 O 18 ] ∞ that is further connected by a [LiP 2 O 8 ] ∞ chain; both BO 3 and PO 4 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.