Crystal structure of Ca12Al14O32Cl2 and luminescence properties of Ca12Al14O32Cl2:Eu2+

The crystal structure of Ca12Al14O32Cl2 was determined from laboratory X-ray powder diffraction data (CuKα1) using the Rietveld method, with the anisotropic displacement parameters being assigned for all atoms. The crystal structure is cubic (space group I4¯3d, Z=2) with lattice dimensions a=1.200950(5) nm and V=1.73211(1) nm3. The reliability indices calculated from the Rietveld method were Rwp=8.48% (S=1.21), Rp=6.05%, RB=1.27% and RF=1.01%. The validity of the structural model was verified by the three-dimensional electron density distribution, the structural bias of which was reduced as much as possible using the maximum-entropy methods-based pattern fitting (MPF). The reliability indices calculated from the MPF were RB=0.75% and RF=0.56%. In the structural model there are one Ca site, two Al sites, two O sites and one Cl site. This compound is isomorphous with Ca12Al10.6Si3.4O32Cl5.4. Europium-doped sample Ca12Al14O32Cl2:Eu2+ was prepared and the photoluminescence properties were presented. The excitation spectrum consisted of two wide bands, which were located at about 268 and 324 nm. The emission spectrum, when excited at 324 nm, resulted in indigo light with a peak at about 442 nm.

A portion of the crystal structure of Ca12Al14O32Cl2 showing eight-membered AlO4 rings and Ca–Cl–Ca unit.Figure optionsDownload as PowerPoint slide