Single-crystal neutron diffraction and Mössbauer spectroscopic study of hureaulite, (Mn,Fe)5(PO4)2 (HPO4)2 (H2O)4

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dc.contributor.authorGatta, DGen_AU
dc.contributor.authorRedhammer, GJen_AU
dc.contributor.authorVignola, Pen_AU
dc.contributor.authorMeven, Men_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.date.accessioned2021-12-17T03:49:58Zen_AU
dc.date.available2021-12-17T03:49:58Zen_AU
dc.date.issued2016-03-23en_AU
dc.date.statistics2021-12-07en_AU
dc.description.abstractThe crystal chemistry of hureaulite from the Jocão (Cigana) pegmatite, Conselheiro Pena, Doce Valley, Minas Gerais (Brazil), was investigated by electron microprobe analysis in wavelength-dispersive mode, single-crystal Laue (at 293 K) and monochromatic neutron diffraction (at 2.3 K), and57 Fe-Mössbauer spectroscopy [ M(1), M(2), M(3) Mn2+ 3.61Fe2+ 1.21Ca 0.11 Mg0.03) σ = 4.96( P(2) PO4)2 (H1.04 P(1) PO4)2 (H2O)3.92, Z = 4, a = 17.603(6), b = 9.087(2), c = 9.404(4) Å, β = 96.66(4)°, and V = 1494.1(9) Å 3 at 293 K, space group C2/c]. The neutron refinements confirm the general structure model previously reported, showing that five independent H sites (with full site occupancy) occur in the hureaulite structure, one of them as member of the unique hydroxyl group (i.e., O(1)- H(1)) and the other four belonging to two independent H2 O molecules (i.e., H(2)-O(9)-H(3) and H(4)-O(10)-H(5)). The hydroxyl group is the vertex of one of the two independent P-tetrahedra (i.e., HOPO3), whereas the two H2O molecules are the vertices of the (Mn, Fe)-octahedra. No zeolitic H2 O occurs in hureaulite structure. The complex hydrogen bonding scheme in hureaulite is now well defined, with five hydrogen bonds energetically favorable. The element distribution among the octahedral sites, deduced on the basis of the neutron structure refinements, shows that the highest fraction of Fe populates the M(2) site ( 36%), whereas lower fractions are observed at M(1) and M(3) (i.e., 13–15 and 11–12%, respectively). The 57 Fe Mössbauer spectrum of hureaulite confirms the absence of ferric iron in the sample. The spectrum shows four well-separated absorption lines which are best fitted with three doublets. The well-resolved doublet (with the largest quadrupole splitting) is here assigned to the M(3) site, in line with the pronounced preference of Mn2+ for the M(3) site as shown by the neutron structure refinements. The two innermost doublets have almost identical isomer shifts, though with slightly different quadrupole splitting values; the smaller quadrupole splitting value is assigned to the M(2) site, which is expected to have a slightly lower polyhedral distortion than the M(1) site, according to the experimental findings based on the neutron refinements. © Schweizerbart Science Publishersen_AU
dc.identifier.citationGatta, D. G., Redhammer, G. J., Vignola, P., Meven, M., & McIntyre, G. J. (2016). Single-crystal neutron diffraction and Mössbauer spectroscopic study of hureaulite, (Mn,Fe)5(PO4)2 (HPO4)2 (H2O)4. European Journal of Mineralogy, 28(1), 93-103. doi:10.1127/ejm/2015/0027-2464en_AU
dc.identifier.issn1617-4011en_AU
dc.identifier.issue1en_AU
dc.identifier.journaltitleEuropean Journal of Mineralogyen_AU
dc.identifier.pagination93-103en_AU
dc.identifier.urihttps://doi.org/10.1127/ejm/2015/0027-2464en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12550en_AU
dc.identifier.volume28en_AU
dc.language.isoenen_AU
dc.publisherSchweizerbart Science Publishersen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectMonocrystalsen_AU
dc.subjectElectron microprobe analysisen_AU
dc.subjectPhosphatesen_AU
dc.subjectBinding energyen_AU
dc.subjectHydrogenen_AU
dc.subjectMonochromatic radiationen_AU
dc.subjectIronen_AU
dc.titleSingle-crystal neutron diffraction and Mössbauer spectroscopic study of hureaulite, (Mn,Fe)5(PO4)2 (HPO4)2 (H2O)4en_AU
dc.typeJournal Articleen_AU
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