4.8 Article

Triple-Vertex Linkage of (BO4)-Tetrahedra in a Borosulfate: Synthesis, Crystal Structure, and Quantum-Chemical Investigation of Sr[B3O(SO4)4(SO4H)]

Journal

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 60, Issue 36, Pages 19740-19743

Publisher

WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.202106337

Keywords

borosulfates; charge-density calculations; density functional theory; density of states; solvothermal synthesis

Funding

  1. Fonds der Chemischen Industrie (FCI)
  2. Federal Ministry of Education and Research (BMBF) under the Make Our Planet Great Again-German Research Initiative (MOPGA-GRI) by the German Academic Exchange Service Deutscher Akademischer Austauschdienst (DAAD) [57429784]
  3. University of Innsbruck
  4. Projekt DEAL

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Borosulfates, classified as silicate analogue materials, exhibit impressive structural diversity with limited crystallographic data. The compound Sr[B3O(SO4)(4)(SO4H)] is the first borosulfate identified with a triple-vertex linkage of three (BO4) tetrahedra. DFT calculations and experimental studies complement each other to provide insights into the electron distribution and bonding situation within the anionic substructure.
Borosulfates are classified as silicate analogue materials. The number of crystallographically characterized compounds is still limited, whereas the structural diversity is already impressive. The anionic substructures of borosulfates exhibit vertex-connected (BO4)- and (SO4)-tetrahedra, whereas bridging between two (SO4)- or even between two (BO4)-tetrahedra is scarce. The herein presented compound Sr[B3O(SO4)(4)(SO4H)] is the first borosulfate with a triple-vertex linkage of three (BO4) tetrahedra via one common oxygen atom. DFT calculations complement the experimental studies. Bader charges (calculated for all atoms) as well as charge-density calculations give hint to the electron distribution within the anionic substructure and density-of-states calculations support the interpretation of the bonding situation.

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