Structure and stability of BaTiSi2O7

Alberto Viani, Andrea Palermo, Stefano Zanardi, Nicola Demitri, Vaclav Petricek, Federico Varini, Elena Belluso, Kenny Ståhl, Alessandro Francesco Gualtieri

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Due to their optical, photo-luminescence (PL), and afterglow properties, barium titanosilicates are compounds of great interest for functional materials and light-emitting devices. Among them, BaTiSi2O7 (BTS2) is certainly one of the most intriguing; it displays peculiar properties (e.g. PL orange emission) whose exhaustive explanation has been hampered to date by the lack of a structure model. In this work, BTS2 and the related compound BaTiSi4O11 (BTS4) were synthesized through conventional solid-state reaction methods. BTS2 invariably shows complex twinning patterns. Thus, its structure solution and Rietveld structure refinement were attempted using synchrotron powder diffraction. BTS2 was found to be an intergrowth of monoclinic and triclinic crystals. The monoclinic phase has the space group P21/n and unit cell a = 7.9836 (3), b = 10.0084 (4), c = 7.4795 (3) Å, and β = 100.321 (3)º, whereas the triclinic phase has the space group  and unit cell a = 7.99385 (4), b = 10.01017 (5), c = 7.47514 (3) Å, α = 90.084 (8), β = 100.368 (8) and γ = 89.937 (9)º. These lattices can be seen as a distortion of that of tetragonal synthetic β-BaVSi2O7 with Ti in place of V. The structure models obtained from this study confirm the presence of fivefold coordinated Ti atoms in a distorted pyramidal configuration. The proposed solution supports existing theories for the explanation of the PL orange colour in BTS2.
Original languageEnglish
JournalActa Crystallographica. Section B: Structural Science
VolumeB71
Issue number2
Pages (from-to)153-163
Number of pages11
ISSN0108-7681
DOIs
Publication statusPublished - 2015

Keywords

  • Crystallography
  • Vibrational spectroscopy
  • Crystal-structures
  • Photoluminescence
  • Luminescence
  • Dependence
  • Photo-luminescence
  • Optical properties
  • Solid-state reactions

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