Crystals with complicated geometry are often observed with mixed chemical occupancy among Wyckoff sites, presenting a unique challenge for accurate atomic modeling. Similar systems possessing exact occupancy on all the sites can exhibit superstructural ordering, dramatically inflating the unit cell size. In this work, a crystal graph convolutional neural network (CGCNN) is used to predict optimal atomic decorations on fixed crystalline geometries.
View Article and Find Full Text PDFThree polyanionic tellurides, BaCuTe ( = K, Rb, Cs), were synthesized in salt flux. The isostructural tellurides crystallize in a new structure type, in the cubic 3 space group with a Wyckoff sequence of and large unit cell volumes of over 5500 Å. The structures feature a framework of [CuTe] tetrahedra and [CuTe] trigonal pyramids with disorder in the Cu sites.
View Article and Find Full Text PDFIn the interstellar medium, diols and other prebiotic molecules adsorb onto icy mantles surrounding dust grains. Water in the ice may affect the reactivity and photoionization of these diols. Ethylene glycol (EG), 1,2-propylene glycol, and 1,3-propylene glycol clusters with water clusters were used as a proxy to study these interactions.
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