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CaSiF·2H₂O的晶体结构及Si-F键价参数的重新评估

Crystal structure of CaSiF·2HO(2) and reevaluation of the Si-F bond-valence parameter .

作者信息

Motaln Klemen, Lozinšek Matic

机构信息

Jožef Stefan Institute, Jamova cesta 39, 1000 Ljubljana, Slovenia.

Jožef Stefan International Postgraduate School, Jamova cesta 39, 1000 Ljubljana, Slovenia.

出版信息

Acta Crystallogr E Crystallogr Commun. 2023 Nov 2;79(Pt 12):1121-1126. doi: 10.1107/S2056989023009349. eCollection 2023 Dec 1.

DOI:10.1107/S2056989023009349
PMID:38313128
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10833414/
Abstract

The structure of a second polymorph of CaSiF·2HO [calcium hexafluorido-silicate dihydrate; space group 2/ (No. 13), Pearson symbol 2] was elucidated by single-crystal X-ray diffraction. It arose as an unexpected product when soda-lime glass was attacked by HF. Its crystal structure consists of infinite [Ca(HO)(SiF)] layers oriented parallel to the -crystallographic plane, a unique motif among structurally characterized hydrated hexa-fluorido-silicates. The crystal structure also exhibits inter- and intra-layer hydrogen bonds, with the inter-layer O-H⋯O hydrogen bonds involving a disordered hydrogen atom. The large deviation between the calculated bond-valence sum for Si and the expected value prompted a redetermination of the empirical Si-F bond-valence parameter . Based on a data set of 42 high-quality crystal structures containing 49 independent Si coordination environments, a revised value of 1.534 Å was derived for .

摘要

通过单晶X射线衍射解析了CaSiF₆·2H₂O[六氟硅酸钙二水合物；空间群P2₁/c(No.13)，皮尔逊符号C2/c]的第二种多晶型物的结构。它是在钠钙玻璃受到HF侵蚀时作为一种意外产物出现的。其晶体结构由平行于(001)结晶平面取向的无限[Ca(H₂O)₆(SiF₆)]层组成，这在结构表征的水合六氟硅酸盐中是一种独特的结构单元。晶体结构还表现出层间和层内氢键，层间O—H⋯O氢键涉及一个无序氢原子。Si的计算键价和与预期值之间的较大偏差促使重新确定经验性的Si—F键价参数rₒ。基于包含49个独立Si配位环境的42个高质量晶体结构的数据集，得出rₒ的修订值为1.534 Å。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/fb1eaca95143/e-79-01121-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/ac597c196644/e-79-01121-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/402c2f6ac387/e-79-01121-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/73fca335f464/e-79-01121-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/977274204e36/e-79-01121-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/fb1eaca95143/e-79-01121-fig5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/ac597c196644/e-79-01121-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/402c2f6ac387/e-79-01121-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/73fca335f464/e-79-01121-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/977274204e36/e-79-01121-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3018/10833414/fb1eaca95143/e-79-01121-fig5.jpg

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