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H-bonding scheme in allactite: a combined single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, FTIR and EPMA-WDS study
University of Milan, Italy.
Sapienza Università, Rome, Italy.
Institut Laue-Langevin, Grenoble, France.
Swedish Museum of Natural History, Department of Geology.
2016 (English)In: Mineralogical magazine, ISSN 0026-461X, E-ISSN 1471-8022, Vol. 80, no 5, 719-732 p.Article in journal (Refereed) Published
Abstract [en]

The crystal chemistry of allactite from Långban, Värmland (Sweden) was investigated by single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, Fourier-transform infra-red spectroscopy (FTIR) and electron microprobe analysis by wavelength-dispersive spectroscopy (EPMA-WDS). The optical spectra indicate the presence of Mn in valence state 2+ only. Assuming 16 O atoms per formula unit, arsenic as As5+ and the (OH) content calculated by charge balance, the resulting formula based on the EPMA-WDS data is (Mn6.732+Ca0.13Mg0.12Zn0.02)Σ7.00(As5+)2.00O16H8, very close to the ideal composition Mn7(AsO4)2(OH)8. In the unpolarized FTIR spectrum of allactite, fundamental (OH)-stretching bands are observed at 3236, 3288, 3387, 3446, 3484, 3562 and 3570 cm–1, suggesting that a number of OH environments, with different hydrogen bond strengths, occur in the structure. The neutron structure refinement shows that four independent H sites occur in allactite with full site occupancy, all as members of hydroxyl groups. The complex hydrogen-bonding scheme in the allactite structure is now well defined, with at least nine hydrogen bonds energetically favourable with mono-, bi- and trifurcated configurations.

Place, publisher, year, edition, pages
2016. Vol. 80, no 5, 719-732 p.
National Category
Geochemistry
Research subject
The changing Earth
Identifiers
URN: urn:nbn:se:nrm:diva-1786DOI: 10.1180/minmag.2016.080.020OAI: oai:DiVA.org:nrm-1786DiVA: diva2:948444
Available from: 2016-07-12 Created: 2016-07-12 Last updated: 2016-07-13Bibliographically approved

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CiteExportLink to record
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