NDLI: Unidirectional thermal expansion in edge-sharing BO4 tetrahedra contained KZnB3O6

Content Provider	PubMed Central
Author	Lou, Yanfang Li, Dandan Zhilin, Li Jin, Shifeng Chen, Xiaolong
Copyright Year	2015
Abstract	Borates are among a class of compounds that exhibit rich structural diversity and find wide applications. The formation of edge-sharing (es-) BO4 tetrahedra is extremely unfavored according to Pauling’s third and fourth rules. However, as the first and the only es-borate obtained under ambient pressure, es-KZnB3O6 shows an unexpected high thermal stability up to its melting point. The origin of this extraordinary stability is still unclear. Here, we report a novel property in KZnB3O6: unidirectional thermal expansion, which plays a role in preserving es-BO4 from disassociation at elevated temperatures. It is found that this unusual thermal behavior originates from cooperative rotations of rigid groups B6O12 and Zn2O6, driven by anharmonic thermal vibrations of K atoms. Furthermore, a detailed calculation of phonon dispersion in association with this unidirectional expansion predicts the melting initiates with the breakage of the link between BO3 and es-BO4. These findings will broaden our knowledge of the relationship between structure and property and may find applications in future.
Related Links	http://dx.doi.org/10.1038/srep10996
Starting Page	10996
File Format	PDF
ISSN	20452322
e-ISSN	20452322
Journal	Scientific Reports
Volume Number	5
Language	English
Publisher	Nature Publishing Group
Publisher Date	2015-06-01
Access Restriction	Open
Rights Holder	Nature Publishing Group
Subject Keyword	Science and technology Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Multidisciplinary

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