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Experimental electron density distribution of KZnB3O6 constructed by maximum-entropy method

Published online by Cambridge University Press:  08 February 2024

Qi Li Open the ORCID record for Qi Li [Opens in a new window] ,
Yi Huang ,
Yanfang Lou ,
Munan Hao  and
Shifeng Jin
Qi Li
Affiliation:
The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 101408, China
Yi Huang
Affiliation:
State Key Laboratory of Silicon Materials, Department of Material Science and Engineering, ZheJiang University, Yuhangtang Road No.866, Xihu District, Hangzhou 310058, China
Yanfang Lou
Affiliation:
The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
Munan Hao
Affiliation:
The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 101408, China
Shifeng Jin*
Affiliation:
The Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 101408, China
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The dynamic charge density of KZnB3O6, which contains edge-sharing BO4 units, has been characterized using laboratory and synchrotron X-ray diffraction techniques. The experimental electron density distribution (EDD) was constructed using the maximum-entropy method (MEM) from single crystal diffraction data obtained at 81 and 298 K. Additionally, MEM-based pattern fitting (MPF) method was employed to refine the synchrotron powder diffraction data obtained at 100 K. Both the room-temperature single crystal diffraction data and the cryogenic synchrotron powder diffraction data reveal an intriguing phenomenon: the edge-shared B2O2 ring exhibits a significant charge density accumulation between the O atoms. Further analysis of high-quality single crystal diffraction data collected at 81 K, with both high resolution and large signal-to-noise ratio, reveals no direct O–O bonding within the B2O2 ring. The experimental EDD of KZnB3O6 obtained aligns with the results obtained from ab-initio calculations. Our work underscores the importance of obtaining high-quality experimental data to accurately determine EDDs.

Keywords

borate compoundX-ray single crystal diffractionsynchrotron powder diffractionmaximum-entropy method (MEM)electron density distribution (EDD)
Type
Technical Article
Information
Powder Diffraction , Volume 38 , Issue 4 , December 2023 , pp. 233 - 239
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Copyright
Copyright © The Author(s), 2024. Published by Cambridge University Press on behalf of International Centre for Diffraction Data

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Footnotes

†

Those authors contribute equally.

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