Integrated Experimental and Computational Methods for StructureDetermination and Characterization of a New, Highly Stable Cesium Silicotitanate Phase, Cs 2 TiSi 6 O 15 (SNL-A). -The title compound is prepared hydrothermally from Ti(iPrO) 4 , Si(OEt) 4 , and CsOH (Parr bomb, 200 • C, 4 weeks, 66% yield). Its structure is determined by powder XRD, 29 Si and 133 Cs solid-state NMR spectroscopy, and by DFT calculations. Cs 2 TiSi 6 O 15 crystallizes in the monoclinic space group Cc with Z = 4. Its structure consists of Si tetrahedra and Ti octahedra that are three-dimensionally linked in 3-, 5-, 6-, 7-, and 8-membered rings. Similarities and differences between the structure of the title compound and that of a previously reported C2/c polymorph of Cs 2 TiSi 6 O 15 are discussed. The title compound is durable in both radioactive and rigorous chemical environments. -(NYMAN, M.; BONHOMME, F.; TETER, D. M.; MAXWELL, R. S.; GU, B. X.; WANG, L. M.; EWING, R. C.; NENOFF, T. M.; Chem.
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