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- W2038266975 abstract "The structure of natural fresnoite, Ba 2 TiSi 2 O 8 , from the sanbornite deposits of eastern Fresno County, California, has been solved and refined as an incommensurate structure in five-dimensional superspace. The structure is tetragonal, superspace group P4bmleft({alpha, alpha, 1/2} right)left({ - alpha, alpha, 1/2} right)0gg, cell parameters a = 8.5353 (6), c = 10.4128 (7) Å, modulation vectors {bf q}_1 = 0.3020,left(3 right),left({{bf a}^* + {bf b}^* } right), {bf q}_2 = 0.3020,left(3 right),left({ - {bf a}^* + {bf b}^* } right). Data collection was performed on an Xcalibur CCD diffractometer at 110 K. The structure was refined from 3452 reflections to final R = 0.0123. The model includes modulation of both atomic positions and displacement parameters. As a consequence of the Ba and O positional modulation, eight-, nine- and tenfold Ba coordinations occur throughout the structure. The change of coordination around the Ba atom is clearly represented by the deformation of the pentagonal rings, as seen from a projection along [001]. The deformed pentagonal rings correspond to Ba atoms with eight- and ninefold coordinations and form octagonal clusters closely resembling those observed in the incommensurate structure of melilite-type compounds." @default.
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- W2038266975 date "2006-11-14" @default.
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- W2038266975 title "Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite" @default.
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- W2038266975 doi "https://doi.org/10.1107/s0108768106030059" @default.
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