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β-KCoFe(PO)的晶体生长、结构解析及电荷分布研究/键价和研究

Crystal growth, structure elucidation and CHARDI/BVS investigations of β-KCoFe(PO).

作者信息

Bouraima Adam, Ouaatta Said, Khmiyas Jamal, Anguilè Jean Jacques, Makani Thomas, Assani Abderrazzak, Saadi Mohamed, El Ammari Lahcen

机构信息

Laboratoire de Chimie Appliquée des Matériaux, Centre des Sciences des Matériaux, Faculty of Science, Mohammed V University in Rabat, Avenue Ibn Batouta, BP 1014, Rabat, Morocco.

Laboratoire de Chimie des Matériaux Inorganiques, Faculté des Sciences, Département de Chimie, Université des Sciences et Techniques de Masuku, BP 943, Franceville, Gabon.

出版信息

Acta Crystallogr E Crystallogr Commun. 2022 Jun 28;78(Pt 7):746-749. doi: 10.1107/S2056989022006521. eCollection 2022 Jul 1.

DOI:10.1107/S2056989022006521
PMID:35855369
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9260352/
Abstract

Single crystals of β-KCoFe(PO), potassium cobalt(II) iron(III) bis-(ortho-phosphate), were grown from the melt under atmospheric conditions. This phosphate crystallizes isotypically with KZnFe(PO) in space group 2/, adopting a zeolite- type of structure. The structure of the present phosphate is distinguished by an occupational disorder of the two transition-metal sites with ratios Fe:Co of 0.5725:0.4275 for the first and 0.4275:0.5725 for the second site. In the crystal structure, PO and (Co,Fe)O tetra-hedra are linked through vertices to form elliptical rings with the sequence of up () and down () pointing vertices. Each eight-membered ring is surrounded by four other rings of the same type, delimiting inter-stices with rectangular shape. This arrangement leads to the formation of [(Co/Fe)(PO)] sheets parallel to (001). Stacking of the sheets into a three-dimensional framework results in the formation of two types of channels. The first one is occupied by potassium cations, whereas the second one remains vacant. Calculations of bond-valence sums and charge distribution were used to confirm the structure model.

摘要

β-KCoFe(PO)（磷酸钾钴（II）铁（III）双（正磷酸盐））的单晶是在大气条件下从熔体中生长出来的。这种磷酸盐与KZnFe(PO)同型结晶，空间群为2/，具有沸石型结构。目前这种磷酸盐的结构的特点是两个过渡金属位点存在占位无序，第一个位点的Fe:Co比例为0.5725:0.4275，第二个位点的比例为0.4275:0.5725。在晶体结构中，PO和(Co,Fe)O四面体通过顶点相连形成椭圆形环，顶点有向上（）和向下（）的顺序。每个八元环被其他四个相同类型的环包围，界定出矩形的间隙。这种排列导致形成平行于(001)的[(Co/Fe)(PO)]层。这些层堆积成三维框架，形成两种类型的通道。第一种通道被钾阳离子占据，而第二种通道保持空着。通过键价和与电荷分布的计算来确认结构模型。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/ca083141cc81/e-78-00746-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/2d6803fae641/e-78-00746-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/bd9ffd7988e9/e-78-00746-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/648d556841a1/e-78-00746-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/ca083141cc81/e-78-00746-fig4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/2d6803fae641/e-78-00746-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/bd9ffd7988e9/e-78-00746-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/648d556841a1/e-78-00746-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3e9d/9260352/ca083141cc81/e-78-00746-fig4.jpg

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