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  • Gatta, Diego, et al. (author)
  • H-bonding scheme in allactite: a combined single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, FTIR and EPMA-WDS study
  • 2016
  • In: Mineralogical magazine. - : Mineralogical Society. - 0026-461X .- 1471-8022. ; 80:5, s. 719-732
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Hålenius, Ulf (2)
Bosi, Ferdinando (2)
Canadillas-Delgado, ... (1)
Gatta, Diego (1)
Gatta, G. Diego (1)
University
Swedish Museum of Natural History (2)
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English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)

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