Chemical bond parameters, bond energy and the local crystal sites of Eu(3+) in Ca(5)(BO(3))(3)F:1% Eu(3+) phosphor

The local crystal sites occupied by Eu(3+) in Ca(5)(BO(3))(3)F:1% Eu(3+) phosphor were investigated experimentally and theoretically. Ca(5)(BO(3))(3)F:1% Eu(3+) was synthesized by high-temperature solid-state method in air. The crystal structure and optical properties of the phosphor were studied by X-ray powder diffraction and photoluminescence, respectively. Two different O(2−) → Eu(3+) CT broad bands with the peaks at 266 and 283 nm in Ca(5)(BO(3))(3)F:1% Eu(3+) were detected, indicating the Eu(3+) sites occupied Ca2 and Ca1, respectively. The different sharp f–f emission spectra under the excitation of 283 and 266 nm proved that there are two different local lattice environments around Eu(3+) existing in Ca(5)(BO(3))(3)F:1% Eu(3+). Environmental factor h(e), the standard deviation of environmental factor (EFSD) [Image: see text] and the bond energy were used to illustrate and explain the site occupancy mechanism of Eu(3+) into the host lattice. By comparing the intensity ratios of (5)D(0) → (7)F(2) transition to the (5)D(0) → (7)F(1) transition, I((5)D(0)/(7)F(2))/I((5)D(0)/(7)F(1)) of Eu(3+) at Ca2 (7.381) was found to be 2.5 times stronger than that of Eu(3+) at Ca1 site (2.933). [Image: see text] was calculated to analyze the I((5)D(0)/(7)F(2))/I((5)D(0)/(7)F(1)) value. On the basis of the bond valence model, a bond-energy method was used to study the occupancy of the Eu ion, which indicated that the preferential sites of Eu ion occupancy in the Ca(5)(BO(3))(3)F are the Ca2 and Ca1 sites. All three theoretical calculation results are consistent with each other.