Investigation of Crystal Structure and Associated Electronic Structure of Sr₆BP₅O₂₀.

Abstract

Structure D 2000Investigation of Crystal Structure and Associated Electronic Structure of Sr6BP5O20. -The title compound is characterized by single crystal XRD and electronic structure calculations at the DFT level of theory using the augmented spherical wave method in a new scalar-relativistic implementation. The compound crystallizes in the tetragonal space group I4c2 with Z = 4. Significance of its crystal structure and associated electronic structure is discussed particularly in the context of its performance as a host for luminescent materials. Sr6BP5O20, activated by Eu 2+ ions is often used in fluorescent lamps for the purpose of improving their color-rendering index. -(EHRENBERG, H.; LAUBACH, S.; SCHMIDT*, P. C.; MCSWEENEY, R.; KNAPP, M.; MISHRA, K. C.; J. Solid State Chem. 179 (2006) 4, 968-973; Eduard-Zintl-Inst., TH Darmstadt, D-64289 Darmstadt, Germany; Eng.) -W. Pewestorf 26-009