Ba2B5O8(OH)2(NO3)·3H2O: the design of an alkaline earth metal borate-nitrate optimized from a hydroxylic borate

Abstract

The first alkaline earth metal borate-nitrate, namely Ba₂B₅O₈(OH)₂(NO₃)·3H₂O (BBNOH), has been synthesized by the hydrothermal method. BBNOH crystallizes in the space group of P2₁/c and shows two-dimensional (2D) ²_∞[B₅O₈(OH)₂]³⁻ borate anion layers, and the hydrated barium cations and the [NO₃]⁻ anions are located between the layers. The process of optimizing the structure of Ba₂B₅O₈(OH)₂OH to BBNOH has been discussed. The first principles calculation has been used to calculate the birefringence of Ba₂B₅O₈(OH)₂(NO₃)·3H₂O, and the value is 0.033@1064 nm, which is mainly originated from the borate anions and the π conjugated [NO₃]⁻ anions.