Synthesis and Structure of the new Fluoride Bromide Ba6.668(2)Ca0.332(2)F12Br2 and Solid Solutions with Composition Ba7−xCaxF12(ClyBr1−y)2 with x = ∼0.5, 0 < y < 1

Abstract

AbstractCrystals 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.