K<sub>5</sub>[B<sub>3</sub>O<sub>3</sub>F<sub>4</sub>(OH)]<sub>2</sub>(NO<sub>3</sub>): the first hydroxyfluorooxoborate-nitrate with a short ultraviolet cutoff edge and large birefringence
Luyong Zhang, Shi‐Bin Wang, Fangfang Zhang, Zhihua Yang, Xueling Hou
Abstract
] groups. It possesses a band gap of 5.68 eV derived from the diffuse reflectance spectrum, which corresponds to an ultraviolet cutoff edge of 218 nm. First-principles calculations show that it has a large birefringence of 0.095 at 532 nm and the result of the response electron distribution anisotropy method indicates that all three anion groups contribute positively to the birefringence, verifying the synergic contributions from the multiple anion groups.
Topics & Concepts
UltravioletNitrateBirefringenceEvaporationMaterials scienceAnalytical Chemistry (journal)ChemistryInorganic chemistryPhysicsOpticsOrganic chemistryOptoelectronicsThermodynamicsCrystal Structures and PropertiesInorganic Fluorides and Related CompoundsX-ray Diffraction in Crystallography