Use of a miniature diamond-anvil cell in a joint x-ray and neutron high-pressure study on copper sulfate pentahydrate

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dc.contributor.authorNovelli, Gen_AU
dc.contributor.authorKamenev, KVen_AU
dc.contributor.authorMaynard-Casely, HEen_AU
dc.contributor.authorParsons, Sen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.date.accessioned2021-12-20T22:02:08Zen_AU
dc.date.available2021-12-20T22:02:08Zen_AU
dc.date.issued2022-01en_AU
dc.date.statistics2021-11-30en_AU
dc.description.abstractSingle-crystal X-ray and neutron diffraction data are usually collected using separate samples. This is a disadvantage when the sample is studied at high pressure because it is very difficult to achieve exactly the same pressure in two separate experiments, especially if the neutron data are collected using Laue methods where precise absolute values of the unit-cell dimensions cannot be measured to check how close the pressures are. In this study, diffraction data have been collected under the same conditions on the same sample of copper(II) sulfate pentahydrate, using a conventional laboratory diffractometer and source for the X-ray measurements and the Koala single-crystal Laue diffractometer at the ANSTO facility for the neutron measurements. The sample, of dimensions 0.40 × 0.22 × 0.20 mm3 and held at a pressure of 0.71 GPa, was contained in a miniature Merrill–Bassett diamond-anvil cell. The highly penetrating diffracted neutron beams passing through the metal body of the miniature cell as well as through the diamonds yielded data suitable for structure refinement, and compensated for the low completeness of the X-ray measurements, which was only 24% on account of the triclinic symmetry of the sample and the shading of reciprocal space by the cell. The two data-sets were combined in a single `XN' structure refinement in which all atoms, including H atoms, were refined with anisotropic displacement parameters. The precision of the structural parameters was improved by a factor of up to 50% in the XN refinement compared with refinements using the X-ray or neutron data separately. Published under an open-access licence.en_AU
dc.identifier.citationNovelli, G., Kamenev, K. V., Maynard-Casely, H. E., Parsons, S., & McIntyre, G. J. (2022). Use of a miniature diamond-anvil cell in a joint x-ray and neutron high-pressure study on copper sulfate pentahydrate. IUCrJ, 9(1), 73-85. doi:10.1107/S2052252521010708en_AU
dc.identifier.issn2052-2525en_AU
dc.identifier.issue1en_AU
dc.identifier.journaltitleIUCrJen_AU
dc.identifier.pagination73-85en_AU
dc.identifier.urihttps://doi.org/10.1107/S2052252521010708en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12591en_AU
dc.identifier.volume9en_AU
dc.language.isoenen_AU
dc.publisherInternational Union of Crystallographyen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectPressure range mega pa 10-100en_AU
dc.subjectLaue methoden_AU
dc.subjectCopper sulfatesen_AU
dc.subjectMonocrystalsen_AU
dc.subjectX-ray diffractionen_AU
dc.subjectInorganic compoundsen_AU
dc.subjectIntermolecular forcesen_AU
dc.subjectCrystallizationen_AU
dc.subjectANSTOen_AU
dc.titleUse of a miniature diamond-anvil cell in a joint x-ray and neutron high-pressure study on copper sulfate pentahydrateen_AU
dc.typeJournal Articleen_AU
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