Calcium sulphoaluminate, Ca4[Al6O12]SO4, is a member of the sodalite family, and its solid solution(ye’elimite)is a main constituent of sulphoaluminate cements. In the system CaO-Al2O3-SO3-Na2O-Fe2O3-SiO2, we prepared seventeen types of sintered specimens with different chemical compositions in total. In the presence of SiO2 component, the samples necessarily contained small amounts of impurity phases such as Ca2Al2SiO7 and CaAl2O4 other than ye’elimite. In the SiO2-free system, we successfully prepared the sample that was composed exclusively of the cubic ye’elimite, the chemical formula of which was(Ca3.70Na0.30)[(Al5.85Fe0.15)O12]SO3.85. We subsequently determined the disordered crystal structure from the X-ray powder diffraction(CuKα1)data. The initial structural model(space group I43m and Z=2)was derived by the charge-flipping method, and further refined by the Rietveld method. We constructed the split-atom model using the maximum-entropy method-based pattern fitting method, in which the conventional structure bias caused by assuming intensity partitioning was minimized. The final structural model was characterized by the splitting of(Ca, Na)site as well as the positional disordering of O atoms that form[SO4]tetrahedra. The crystal structure of the present ye’elimite was, in comparison with those of Ca4[Al6O12]SO4 at 1073K(space group I43m and Z=2)and Sr4[Al6O12]SO4 at 573K(space group I23 and Z=2), characterized by the disordered arrangements of the O atoms. We deposited the relevant structural data at the Cambridge Crystallographic Data Centre(CCDC), the number of which was assigned to 1833736.
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