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The experimental electron density in lithium hydroxide monohydrate
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry.
1982 (English)In: Acta Crystallogr. B, Struct. Crystallogr. Cryst. Chem. (Denmark), ISSN 0567-7408, Vol. B38, 2555-2563 p.Article in journal (Refereed) Published
Abstract [en]

The deformation electron density has been studied in LiOH.H 2O at 295K using a combination of X-ray and neutron diffraction data. Notoriously high extinction was present in the neutron data. Despite an attempt to reduce this by shock-cooling, the subsequent refinement of an extinction correction met with only partial success. Limited use was thus made of the neutron data in the determination of static multipole deformation density maps. The resulting peak maximum in the O-H bonds of the water molecule is 0.66 e Aring -3, and of the OH - ion 0.49 e Aring -3. Lower peaks are observed in the lone-pair regions: 0.22 e Aring -3 for H 2O and 0.27 e Aring -3 for OH -. These are to be compared with the results of theoretical ab initio calculations given by Hermansson and Lunnell (1982).

Place, publisher, year, edition, pages
1982. Vol. B38, 2555-2563 p.
Keyword [en]
Experimental/ bond angles, bond lengths, crystal atomic structure of inorganic compounds, lithium compounds, neutron diffraction examination of materials/ X-ray diffraction, bond angles, deformation electron density, LiOH.H 2O, neutron diffraction, shock-cooling, extinction correction, static multipole deformation density maps, O-H bonds, water molecule, lone-pair, ab initio calculations/ A6150L Crystal binding A6160 Crystal structure of specific inorganic compounds
National Category
Chemical Sciences
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URN: urn:nbn:se:uu:diva-228745ISI: 1973754OAI: oai:DiVA.org:uu-228745DiVA: diva2:734785
Available from: 2014-07-21 Created: 2014-07-21 Last updated: 2014-07-21

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