https://www.selleckchem.com/pr....oducts/SB-202190.htm
In this work, the coordination polyhedron stabilities and distributions of europium ions in Ca6BaP4O17 (CBPO) luminescent materials are investigated. The density functional theory (DFT)-based first principles calculation results show that the PO4 tetrahedrons can tilt in the structure, which leads to the atomic distortion of O13 and O12 in CBPO and the Eu2+/Eu3+-doped systems. The energy scale of about ∼0.1 eV suggests that stabilities of coordination polyhedrons are easily influenced by dynamic factors. The atomic distortion and vaca
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