Crystal structure refinement and chemical formula of prosopite

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Marco E. Ciriotti
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Crystal structure refinement and chemical formula of prosopite

Messaggio da Marco E. Ciriotti » sab 07 lug, 2018 10:19

▪ Hongu, H., Yoshiasa, A., Teshima, A., Isobe, H., Sugiyama, K., Arima, H., Nakatsuka, A., Momma, K., Miyawaki, R. (2018): Crystal structure refinement and chemical formula of prosopite, CaAl2F4[(OH)4−xFx] x = 0.0–1.0. Journal of Mineralogical and Petrological Sciences, 113, 152-158.

Prosopite is an alumino–fluoride of calcium mineral. The chemical compositions of prosopite samples obtained from Zacatecas (Mexico), Ivigtut (Greenland), and Katugin deposit (Eastern Siberia, Russia) were determined using scanning electron microscopy and energy–dispersive X–ray spectroscopy. The fluorine content (in apfu) was between 4 and 5, and those less than 4 were not observed. The empirical formula derived as a mean of chemical compositions of multiple grains from Ivigtut is (Ca0.96Sr0.04)Al2.00F4[(OH)3.72F0.28]. The crystal structure of prosopite [monoclinic; a = 6.7103(3) Å, b = 11.1619(5) Å, c = 7.3741(3) Å, β = 94.919(2)°; space group C2/c; Z = 4] was analyzed using single–crystal X–ray diffraction and was refined to the R value of 0.0185 (wR2 = 0.0554) using 791 unique reflections with |Fo| > 4σ(|Fo|). The positions of hydrogen atoms were determined at the position where residual electron density peaks appeared using the difference Fourier method. F− and O2− ions are distributed at each F and O site in order. The chemical structural formula, Ca0.964(2)Sr0.036Al2F4(OH)4, obtained from the refinement of Ivgtut sample is approximately consistent with the result of chemical analysis. During the chemical analysis (Zacatecas, Ivigtut, and Katugin deposit samples) and refinement (Ivigtut sample), we assume that (OH)− dissolution into F sites does not occur (but substitution of F− in (OH) sites slightly occurs) and propose that the chemical structural formula of prosopite is expressed as CaAl2F4[(OH)4−xFx] (x = 0.0–1.0). The crystal structure of prosopite consists of two types of AlF2(OH)4 octahedra and one kind of CaF6(OH)2 dodecahedra. The size difference between F sites and (OH) sites can be observed in Ca dodecahedra and Al2 octahedra; however, evident differences in Al–F and Al–O distances are not observed in Al1 octahedral sites. Two hydrogen bonds (O1–H1…O2 and O2–H2…F2) are confirmed using bond valence sum calculations.
Marco E. Ciriotti

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