Raman spectroscopy and density functional theory analyses of the melt structure in a Li 2 B 4 O 7 crystal growth system

Melt structure, a fundamental and challenging subject for borate crystal growth, has not been solved for many years. In this paper, a new method has been employed to study the Li 2 B 4 O 7 melt structure. High-temperature Raman spectroscopy has been used to investigate the structural evolvement from...

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Bibliographic Details
Published inCrystEngComm Vol. 16; no. 15; pp. 3086 - 3090
Main Authors Wan, Songming, Tang, Xiaolu, Sun, Yulong, Zhang, Guochun, You, Jinglin, Fu, Peizhen
Format Journal Article
LanguageEnglish
Published 2014
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Summary:Melt structure, a fundamental and challenging subject for borate crystal growth, has not been solved for many years. In this paper, a new method has been employed to study the Li 2 B 4 O 7 melt structure. High-temperature Raman spectroscopy has been used to investigate the structural evolvement from a Li 2 B 4 O 7 crystal to a Li 2 B 4 O 7 melt. Based on the investigation, a model was proposed to describe the Li 2 B 4 O 7 melt. The melt is made up of polymer-like boron–oxygen chains; the minimal repeated unit is the B 4 O 6 Ø 2 2− (Ø = bridging oxygen) group which is formed by a B 3 O 4 Ø 2 − six-membered ring and a BOØ 2 − triangle linked by a bridging oxygen atom. DFT calculations have verified the melt structure and provided accurate assignments for the vibrational bands present in the Li 2 B 4 O 7 melt Raman spectrum.
ISSN:1466-8033
1466-8033
DOI:10.1039/C3CE42544D