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DOE OSTI · 22347757

New methods for indexing multi-lattice diffraction data

Gildea, Richard J.·Waterman, David G.·Parkhurst, James M.·Axford, Danny·Sutton, Geoff·Stuart, David I.·Sauter, Nicholas K.·Evans, Gwyndaf·Winter, Graeme
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Abstract

A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of data. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from microcrystals of ∼1 µm in size. A new indexing method is presented which is capable of indexing multiple crystal lattices from narrow wedges of diffraction data. The method takes advantage of a simplification of Fourier transform-based methods that is applicable when the unit-cell dimensions are known a priori. The efficacy of this method is demonstrated with both semi-synthetic multi-lattice data and real multi-lattice data recorded from crystals of ∼1 µm in size, where it is shown that up to six lattices can be successfully indexed and subsequently integrated from a 1° wedge of data. Analysis is presented which shows that improvements in data-quality indicators can be obtained through accurate identification and rejection of overlapping reflections prior to scaling.

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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITYCRYSTAL LATTICESCRYSTALSDIFFRACTIONREFLECTIONSCALING

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BibTeXRIS

Gildea, Richard J., Waterman, David G., Parkhurst, James M., Axford, Danny, Sutton, Geoff, Stuart, David I., Sauter, Nicholas K., Evans, Gwyndaf, Winter, Graeme. 2014-10-01. New methods for indexing multi-lattice diffraction data. https://doi.org/10.1107/s1399004714017039

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