Z. Naturforsch. 2013, 68b, 951 – 959
High-pressure Synthesis and Characterization of the Rare-earth Fluoride Borate LaB2O4F
Ernst Hinteregger1, Krisztina Kocsis1, Thomas S. Hofer1, Gunter Heymann1, Lukas Perfler2, and Hubert Huppertz1
1 Institut für Allgemeine, Anorganische und Theoretische Chemie, Leopold-Franzens-Universität Innsbruck, Innrain 80–82, A-6020 Innsbruck, Austria
2 Institut für Mineralogie und Petrographie, Leopold-Franzens-Universität Innsbruck, Innrain 52f, A-6020 Innsbruck, Austria
Reprint requests to H. Huppertz. E-mail: Hubert.Huppertz@uibk.ac.at
Received June 24, 2013 / published online September 4, 2013
The rare-earth fluoride borate LaB2O4F was synthesized under high-pressure/high-temperature conditions of 1.1 GPa and 1300 °C in a Walker-type multianvil apparatus from lanthanum oxide, lanthanum fluoride, and boron oxide. The single-crystal structure determination revealed that LaB2O4F is isotypic to CeB2O4F. The compound crystallizes in the orthorhombic space group Pbca (no. 61) with eight formula units and the lattice parameters a = 8.2493(9), b = 12.6464(6), c = 7.3301(5) Å, V = 764.7(2) Å3, R1 = 0.0354, and wR2 = 0.0474 (all data). The structure exhibits a 9+1 coordinated lanthanum cation, one threefold coordinated fluoride ion and a chain of corner-sharing [BO3]3− groups. In addition to the IR- and Raman-spectroscopic investigations, DFT calculations were performed to support the assignment of the vibrational bands.
Key words: High Pressure, Borate, Crystal Structure, DFT
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