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BiF晶体结构的重新精修

Rerefinement of the crystal structure of BiF.

作者信息

Wassermann Tobias Burghardt, Kraus Florian

机构信息

Philipps-Universität Marburg, Fachbereich Chemie, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.

出版信息

Acta Crystallogr E Crystallogr Commun. 2024 Jul 9;80(Pt 8):826-828. doi: 10.1107/S2056989024005759. eCollection 2024 Aug 1.

DOI:10.1107/S2056989024005759
PMID:39108776
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11299742/
Abstract

The crystal structure of bis-muth penta-fluoride, BiF, was rerefined from single-crystal data. BiF crystallizes in the α-UF structure type in the form of colorless needles. In comparison with the previously reported crystal-structure model [Hebecker (1971 ▸). , 111-114], the lattice parameters and fractional atomic coordinates were determined to much higher precision and all atoms were refined anisotropically, leading to a significantly improved structure model. The Bi atom (site symmetry 4/..) is surrounded by six F atoms in a distorted octa-hedral coordination environment. The [BiF] octa-hedra are corner-linked to form infinite straight chains extending parallel to [001]. Density functional theory (DFT) calculations at the PBE0/TZVP level of theory were performed on the crystal structure of BiF to calculate its IR and Raman spectra. These are compared with experimental data.

摘要

五氟化铋（BiF）的晶体结构通过单晶数据进行了重新精修。BiF以无色针状晶体形式结晶为α-UF结构类型。与先前报道的晶体结构模型[Hebecker (1971 ▸). , 111 - 114]相比，晶格参数和原子分数坐标的测定精度更高，并且所有原子都进行了各向异性精修，从而得到了显著改进的结构模型。Bi原子（位点对称性4/..）在扭曲的八面体配位环境中被六个F原子包围。[BiF]八面体通过角连接形成平行于[001]延伸的无限直链。在PBE0/TZVP理论水平上对BiF的晶体结构进行了密度泛函理论（DFT）计算，以计算其红外和拉曼光谱。并将这些结果与实验数据进行了比较。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/eb8475400e1f/e-80-00826-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/84425a6916ec/e-80-00826-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/740a2f270b0c/e-80-00826-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/29b2e3a9136d/e-80-00826-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/eb8475400e1f/e-80-00826-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/84425a6916ec/e-80-00826-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/740a2f270b0c/e-80-00826-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/29b2e3a9136d/e-80-00826-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/185e/11299742/eb8475400e1f/e-80-00826-fig4.jpg

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