A new alkali-earth metal oxalatohydrophosphate crystal Ba2(C2O4)(HPO4): Synthesis, structure, optical and thermal properties
Source abstract
Abstract
Single crystals of barium oxalatohydrophosphate Ba 2(C 2O 4)(HPO 4) were successfully synthesized by a simple solvothermal method for the first time. The crystal structure was determined from single-crystal X-ray diffraction (XRD). Ba 2(C 2O 4)(HPO 4) crystallizes in the monoclinic C 2 / m space group with unit cell parameters of a = 15.360(5) Å, b = 5.4418(18) Å, c = 8.969(4) Å, β = 100.48(3)°, and Z = 4. In the crystal structure of Ba 2(C 2O 4)(HPO 4), C 2O 4 groups are arranged in a completely consistent orientation. Therefore, Ba 2(C 2O 4)(HPO 4) shows a large birefringence of 0.097 at 550 nm. UV-Vis-NIR diffuse reflectance and theory calculation show that Ba 2(C 2O 4)(HPO 4) is a direct bandgap semiconductor with a bandgap of 4.33 eV. Fourier transform infra-red (FTIR) and Raman spectra confirm the crystal structure of Ba 2(C 2O 4)(HPO 4).
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Research context
OpenAlex topics: Crystal Structures and Properties · Solid-state spectroscopy and crystallography · X-ray Diffraction in Crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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