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• W2324038463 endingPage "7660" @default.
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• W2324038463 abstract "Uranium compounds α-Ba2[UO2(PO4)2] (1), β-Ba2[UO2(PO4)2] (2), and Ba2[UO2(AsO4)2] (3) were synthesized by H3BO3/B2O3 flux reactions, though boron is not incorporated into the structures. Phases 1 and 2 are topologically identical, but 1 is heavily distorted with respect to 2. An unusual UO7 pentagonal bipyramid occurs in 1, exhibiting a highly distorted equatorial configuration and significant bending of the uranyl group, due to edge-sharing with one neighboring PO43– tetrahedron. Compound 2 contains more normal square bipyramids that share corners with four neighboring PO43– tetrahedra, but the uranyl cation UO22+ is tilted relative to the equatorial plane. Experimental evidence as well as density functional theory (DFT) calculations suggest that 1 is more stable than 2. In theory, 1 and 2 can interconvert by forming/releasing the shared edge between the uranyl polyhedron and the phosphate tetrahedron. Similar fundamental building blocks in β-Ba2[UO2(PO4)2] and Ba2[UO2(AsO4)2] indicate a possible evolution of uranyl-based structures from chain to layer type and formation of an accretional series." @default.
• W2324038463 created "2016-06-24" @default.
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• W2324038463 date "2014-07-03" @default.
• W2324038463 modified "2023-10-14" @default.
• W2324038463 title "Highly Distorted Uranyl Ion Coordination and One/Two-Dimensional Structural Relationship in the Ba₂[UO₂(TO₄)₂] (T = P, As) System: An Experimental and Computational Study" @default.
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• W2324038463 doi "https://doi.org/10.1021/ic500965v" @default.
• W2324038463 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24991981" @default.
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