Crystal structure determination and characterization of Sm3SiO5F3

Abstract In this paper, we present the crystal structure of the novel compound Sm 3 SiO 5 F 3 . Single crystals were obtained using a high-pressure/high-temperature approach. Sm 3 SiO 5 F 3 crystallizes in the triclinic space group P 1 ‾ $\overline{1}$ ( aP 24) 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) Å 3 , 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.