Structure refinement and hydrogen bonding of ferrinatrite

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Marco E. Ciriotti
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Structure refinement and hydrogen bonding of ferrinatrite

Messaggio da Marco E. Ciriotti » gio 11 apr, 2019 15:48

Prossima pubblicazione.

Referenza:
▪ Yang, Z. & Giester, G. (2019): Structure refinement and hydrogen bonding of ferrinatrite, Na3Fe(SO4)3⋅3H2O. Mineralogy and Petrology, 113, (in press).

Abstract:
The structure of trigonal ferrinatrite, Na3Fe(SO4)3⋅3H2O, from the Hongshan Cu-Au deposit, Eastern Tianshan, NW China was
refined in space group P3 based on single crystal X-ray diffraction data [a = 15 .553(2), c = 8.6616(17 )Å, V = 1814.4(5)Å3, Z =
6; R1 = 0.0535]. All hydrogen atoms were located by difference Fourier methods and refined with soft restrictions for distances,
but with fixed thermal isotropic displacement parameters. The atomic arrangement in ferrinatrite is based on chains along [001]
consisting of isolated FeO6-octahedra corner-linked with sulfate groups. All vertices of octahedra link to tetrahedra, and half the
tetrahedron vertices link to octahedra. These chains are linked by interstitial Na-ions and H2O groups. All Na atoms are
coordinated to four oxygen atoms of sulfate groups and to two oxygen atoms of H2O molecules within 2.33–2.71 Å; next
oxygens are at distances of 2.85–3.00 Å. Among six hydrogen bonds, three acceptor O-atoms of sulfate groups belong to the
nearest octahedral-tetrahedral chains, and three acceptor sulfate O-atoms from the neighboring chains, which further strengthen
the linkages between octahedral-tetrahedral chains. The O–H···O distances are in the range 2.86–3.13 Å. The O–H stretching
frequencies derived from structural data are in good consistence with the known Infrared spectra.
Marco E. Ciriotti

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