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Bindi L, Dusek M, Petricek V, et al. Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite. Acta Crystallogr B. 2006;62:1031-7doi: 10.1107/S0108768106030059.
Bindi, L., Dusek, M., Petricek, V., & Bonazzi, P. (2006). Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite. Acta crystallographica. Section B, Structural science, 621031-7. https://doi.org/10.1107/S0108768106030059
Bindi, Luca, et al. "Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite." Acta crystallographica. Section B, Structural science vol. 62 (2006): 1031-7. doi: https://doi.org/10.1107/S0108768106030059
Bindi L, Dusek M, Petricek V, Bonazzi P. Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite. Acta Crystallogr B. 2006 Dec;62:1031-7. doi: 10.1107/S0108768106030059. Epub 2006 Nov 14. PMID: 17108657.
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Acta Crystallogr B. 2006 Dec;62:1031-7. doi: 10.1107/S0108768106030059. Epub 2006 Nov 14.

Superspace-symmetry determination and multidimensional refinement of the incommensurately modulated structure of natural fresnoite.

Acta crystallographica. Section B, Structural science

Luca Bindi, Michal Dusek, Vaclav Petricek, Paola Bonazzi

Affiliations

  1. Dipartimento di Scienze della Terra, Università di Firenze, Via La Pira 4, I-50121 Firenze, Italy. [email protected]

PMID: 17108657 DOI: 10.1107/S0108768106030059

Abstract

The structure of natural fresnoite, Ba2TiSi2O8, 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 P4bm(alpha, alpha, 1/2)(-alpha, alpha, 1/2)0gg, cell parameters a=8.5353 (6), c=10.4128 (7) A, modulation vectors q1=0.3020 (3) (a*+b*), q2=0.3020 (3) (-a*+b*). 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.

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