A re-investigation of the crystal structure and luminescence of BaCa2MgSi2O8:Eu2+

Barium calcium magnesium silicate (BaCa2MgSi2O8), a compound whose space group was obtained via X-ray diffraction data, was re-investigated using neutron diffraction techniques. A combined powder X-ray and neutron Rietveld method revealed that BaCa2MgSi2O8 crystallizes in the trigonal space group P3̄ (Z=1, a=5.42708(5) Å, c=6.79455(7) Å, V=173.310(4) Å3; Rp/Rwp=5.52%/7.63%), instead of the previously believed space group P3̄m1. The difference in the two structures arises from the displacement of the O2 atom. Blue emission from Ba0.98Eu0.02Ca2MgSi2O8 under 325-nm excitation is ascribed to the 4f65d1→4f7 transitions of Eu2+ ions at Ba sites and Ca sites. Site assignment of Eu2+ ions in the titled compound was performed by analysis of emission spectra at temperatures in the range of 4.2–300 K.

A combined powder X-ray and neutron Rietveld method reveals that BaCa2MgSi2O8 crystallizes in the trigonal space group P3̄, instead of the previously believed space group P3̄m1 from X-ray diffraction data.Figure optionsDownload as PowerPoint slideHighlights
► Re-investigation of the structure using neutron diffraction data.
► The correct space group is P3̄, not P3̄m1.
► Identification of Eu2+ sites using temperature-variable luminescence.
► The emission at the shorter wavelength corresponds to the Ba site in the compound.