Crystal structure determination and characterization of Sm3SiO5F3

Autor: Fabian Zimmerhofer, Felix Netzer, Martina Tribus, Hubert Huppertz
Rok vydání: 2022
Předmět:
Zdroj: Zeitschrift für Naturforschung B. 77:657-665
ISSN: 1865-7117
0932-0776
DOI: 10.1515/znb-2022-0085
Popis: In this paper, we present the crystal structure of the novel compound Sm3SiO5F3. Single crystals were obtained using a high-pressure/high-temperature approach. Sm3SiO5F3 crystallizes in the triclinic space group P 1 ‾ $\overline{1}$ (aP24) with a = 6.1894(2), b = 7.1315(2), c = 7.3997(3) Å, α = 103.66(1), β = 98.06(1), γ = 90.16(1)°, V = 314.03(2) Å3, Z = 2 at T = 300 K and, to the best of our knowledge, presents a new structure type. BLBS and CHARDI calculations were used to assign oxidation states to the atoms, thus allowing us to differentiate between fluorine and oxygen atoms within the crystal structure. MAPLE calculations were carried out to support the structure solution. Electron microprobe measurements corroborate the ratio of Sm to Si and unequivocally prove the presence of Si within the compound. Despite various attempts, bulk synthesis of the compound could not be realized.
Databáze: OpenAIRE
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