| Reference Type | Journal (article/letter/editorial) |
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| Title | H-bonding scheme in allactite: a combined single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, FTIR and EPMA-WDS study |
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| Journal | Mineralogical Magazine |
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| Authors | Gatta, G. Diego | Author |
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| Bosi, Ferdinando | Author |
| Fernandez Diaz, Maria Teresa | Author |
| Hålenius, Ulf | Author |
| Year | 2016 (August) | Volume | 80 |
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| Issue | 5 |
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| Publisher | Mineralogical Society |
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| DOI | doi:10.1180/minmag.2016.080.020Search in ResearchGate |
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| Generate Citation Formats |
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| Classification | Not set | LoC | Not set |
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| Mindat Ref. ID | 244804 | Long-form Identifier | mindat:1:5:244804:0 |
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| GUID | 0 |
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| Full Reference | Gatta, G. Diego, Bosi, Ferdinando, Fernandez Diaz, Maria Teresa, Hålenius, Ulf (2016) H-bonding scheme in allactite: a combined single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, FTIR and EPMA-WDS study. Mineralogical Magazine, 80 (5) 719-732 doi:10.1180/minmag.2016.080.020 |
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| Plain Text | Gatta, G. Diego, Bosi, Ferdinando, Fernandez Diaz, Maria Teresa, Hålenius, Ulf (2016) H-bonding scheme in allactite: a combined single-crystal X-ray and neutron diffraction, optical absorption spectroscopy, FTIR and EPMA-WDS study. Mineralogical Magazine, 80 (5) 719-732 doi:10.1180/minmag.2016.080.020 |
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| Abstract/Notes | AbstractThe 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 (Mn2+6.73Ca0.13Mg0.12Zn0.02)∑7.00(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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