Ba(dl-C4H4O5) — An alkaline earth metal-dicarboxylate hybrid crystal with the synergy of multi-bonds

• An organic–inorganic hybrid material is obtained by hydrothermal syntheses.
• This compound reveals a better thermal stability than other alkaline earth metal-dicarboxylate compounds.
• The title compound has 5.36 eV bandgap and the electronic structure is studied by DFT method.

The organic–inorganic hybrid crystal, Ba(dl-C4H4O5), has been firstly prepared by hydrothermal method. It crystallizes in monoclinic crystal system with a centrosymmetric space group of P21/c with a = 8.150(2) Å, b = 10.447(3) Å, c = 6.938(2) Å, β = 95.599(3)° and Z = 4. In this compound, the coexistence of organic ligand and the alkaline earth metal cation leads to the diversity of chemical bonds. The synergy of Ba–O ionic bonds and hydrogen bonds strengthens the crystal structure. Characterization of this earth metal-dicarboxylate hybrid crystal is described by using powder X-ray diffraction, infrared spectroscopy, UV–vis–NIR diffuse reflectance spectrum and the TG curve. In addition, Ba(dl-C4H4O5) possesses a short ultraviolet cutoff wavelength lower than 230 nm determined by the electronic transition of C–O group, which signifies the potential use in UV region applications. And the electronic structure and optical properties are studied by first principle calculation method, which obtains a birefringence value of 0.04.

An alkaline earth metal-dicarboxylate hybrid crystal Ba(dl-C4H4O5) with high stable temperature has been prepared by hydrothermal method.Figure optionsDownload as PowerPoint slide