Journal
CHEMISTRY OF MATERIALS
Volume 28, Issue 4, Pages 1121-1127Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.5b04542
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Funding
- Department of Chemistry
- Division of Research at the University of Houston
- Eby Nell McElrath Postdoctoral Fellowship
- R. A. Welch Foundation through the TcSUH Robert A. Welch Professorship in High Temperature Superconducting (HTSg) and Chemical Materials [E-0001]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
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The crystal structure of a novel barium yttrium borate, Ba2Y5B5O17, was determined using a combination of ab initio global optimization algorithms and density functional theory calculations along with Rietveld refinement of high resolution synchrotron X-ray powder diffraction data. Synthesized using a high-temperature solid-state route, the structure consists of edge- and corner-sharing Y- and Ba-centered polyhedra along with BO3 trigonal planes. Ba and Y occupy four crystallographically independent sites with two fully occupied by Y and two having a statistical mixture of Y and Ba. Substituting Ce3+ into the structure for Y3+ yields blue photoluminescence (lambda(em) = 443 nm) upon excitation with UV (lambda(em) = 365 nm) light. The emission of this new compound is efficient with an external quantum yield of 70% and is stable as a function of temperature with a quenching temperature of approximate to 400 K
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