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Structure of calcium aluminate decahydrate (CaAl~2~O~4~·10D~2~O) from neutron and X-ray powder diffraction data by Axel Nørlund Christensen; Bente Lebech; Denis Sheptyakov; Jonathan C. Hanson is a Chemistry article available to read on EtoBox.

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Calcium aluminate decahydrate is hexagonal with the space group __P__6~3~/__m__ and __Z__ = 6. The compound has been named CaAl~2~O~4~·10H~2~O (CAH~10~) for decades and is known as the product obtained by hydration of CaAl~2~O~4~ (CA) in the temperature region 273–288 K – one of the main components in high-alumina cements. The lattice constants depend on the water content. Several sample preparations were used in this investigation: one CAH~10~, three CAD~10~ and one CA(D/H)~10~, where the latter is a zero-matrix sample showing no coherent scattering contribution from the D/H atoms in a neutron diffraction powder pattern. The crystal structure including the positions of the H/D atoms was determined from analyses of four neutron diffraction powder patterns by means of the __ab initio__ crystal structure determination program __FOX__ and the __FULLPROF__ crystal structure refinement program. Additionally, eight X-ray powder diffraction patterns (Cu __K__α~1~ and synchrotron X-rays) were used to establish phase purity. The analyses of these combined neutron and X-ray diffraction data clearly show that the previously published positions of the O atoms in the water molecules are in erro

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Author

Axel Nørlund Christensen; Bente Lebech; Denis Sheptyakov; Jonathan C. Hanson

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0108-7681)

Published

2007

Language

EN

Field

Chemistry (Physical Sciences)