A new salt-inclusion compound, |Ag4Br|@[B7O12], with a novel type of the porous double-layered borate anion and strong anharmonicity of the “guest” sublattice

Sergey N. Volkov, Dmitri O. Charkin, Lev S. Manelis, Maxim Yu Arsent'ev, Valentina A. Yukhno, Alexey V. Povolotskiy, Valery L. Ugolkov, Maria G. Krzhizhanovskaya, Vera A. Firsova, Sergey M. Aksenov, Rimma S. Bubnova

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Abstract

A new triclinic layered borate, |Ag4Br|@[B7O12], has been prepared by glass crystallization and slow cooling stoichiometric melts in evacuated silica ampoules. The structure is based upon a layered borate anion 7:∞2 [(4: 2Δ + 2 T) + (3: 2Δ + T)] with an architecture yet not observed among inorganic borates. The layers consist of two parts comprised of tri- and tetraborate groups; it is ∼7 Å thick and oriented parallel to (001). The interlayer space is filled by the cationic [Ag4Br]3+sublattice exhibiting disorder and anharmonicity at the silver sites. The new compound was characterized by thermal analysis, high-temperature powder X-ray diffraction, vibrational and UV–Vis–NIR spectroscopy, as well as DFT calculations. For the triclinic unit cell, the eigenvalues of the thermal expansion tensor and the orientation of the thermal expansion tensor relative to the crystallographic axes are determined. The thermal expansion of the new borate bromide is strongly anisotropic, being marginal in the plane of the B–O layers (α11 = 8.2 (1), α22 = 4.71 (3) × 10−6 °С−1) while quite large in the normal direction (α33 = 38.2 (3) × 10−6).

Original languageEnglish
Article number106831
JournalSolid State Sciences
Volume125
DOIs
StatePublished - Mar 2022

Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Keywords

  • Anharmonicity
  • Borates
  • Crystal structure
  • Salt-inclusion structure
  • Thermal expansion
  • Х-ray diffraction

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