Structure determination of a new SrAl2SiO6 polymorph synthesised by glass crystallisation
We have recently explored the SrO-Al2O3-SiO2 phase diagram using a computationally-guided glass-crystallisation strategy to identify new metastable compounds (manuscript currently in review at ChemComm, featuring data from D2B/EASY-745). During this work, we have isolated a new polymorph of the compound SrAl2SiO6. Using laboratory PXRD and selected area electron diffraction, we have indexed this phase to an orthorhombic unit cell of dimensions 9.72 x 16.84 x 18.22A, with C2221 as the most probable space group. This is a large unit cell (~3000 A^3) and we have only lab-quality PXRD data. Nevertheless, by charge-flipping and simulated annealing with rigid bodies we have established approximate positions for the Sr and Al/Si atoms. The oxygen positions (rigid body orientations) remain highly imprecise. We would therefore like to collect a room temperature neutron diffraction pattern to locate the oxide positions unabiguously and complete the structure solution of this phase.
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PITCHER MICHAEL and SAVVIN Stanislav. (2023). Structure determination of a new SrAl2SiO6 polymorph synthesised by glass crystallisation. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.EASY-1184
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