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| Crystals of the chemical composition Ba7F12Cl2 were modified by adding a small amount of Ca2+ to allow the synthesis of the corresponding bromine compound Ba[Ca]7F12Br2. These samples were prepared in a NaBr flux and characterized by single crystal x-ray diffraction. The new structure crystallizes in a disordered arrangement in the hexagonal space group P63/m (176). The calcium ion has a coordination number of 6. | | Solid solutions on the heavy halide position can be synthesised in a NaCl/NaBr flux to obtain the compounds Ba7-xCaxF12(ClyBr1-y)2 with x = ~0.5 and 0 < y < 1. | | Regardless the amount of calcium used in the preparation process, the Ca stoichiometry in the compound is always between 0.3 and 0.5. The lattice parameters differ depending on the Ca- and Br-content between 1053.81(5) ≤ a = b ≤ 1058.93(3) pm and 421.21 ≤ c ≤ 426.78(3) pm. | |
