Sr3Bi2(SeO3)6·H2O: A novel anionic layer consisting of second-order Jahn–Teller (SOJT) distortive cations

• A novel layered bismuth selenite, Sr3Bi2(SeO3)6·H2O has been hydrothermally synthesized.
• The layer is only composed of second-order Jahn–Teller distortive cations in asymmetric environments.
• The stereoactive lone pairs are visualized as lobelike isosurfaces through ELF calculations.

A new layered bismuth selenite hydrate material, Sr3Bi2(SeO3)6·H2O has been synthesized through a hydrothermal reaction using SrCO3, Bi2O3, SeO2, and water as reagents. The crystal structure of the reported material has been determined by single crystal X-ray diffraction analysis. The anionic layered framework of Sr3Bi2(SeO3)6·H2O consists of polyhedra of second-order Jahn–Teller (SOJT) distortive cations, Bi3+ and Se4+. Attributable to the variable and asymmetric coordination geometry of the constituent cations, a rich structural chemistry including uni-dimensional bands and linkers is observed in the layer. The material is thermally stable up to about 390 °C and starts decomposing due to the sublimation of SeO2 above the temperature. The UV–vis diffuse reflectance spectrum suggests a band gap of 3.3 eV. Elemental analysis, infrared spectrum, local dipole moment calculations, and electronic structure calculations are also reported.

Ball-and-stick and polyhedral representation of Sr3Bi2(SeO3)6·H2O in the ab-plane. The stereoactive lone pairs are visualized around the Bi3+ and Se4+ as lobelike isosurfaces through ELF calculations with η=0.9.Figure optionsDownload as PowerPoint slide