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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Published in | CrystEngComm Vol. 16; no. 15; pp. 3086 - 3090 |
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Main Authors | , , , , , |
Format | Journal Article |
Language | English |
Published |
2014
|
Online Access | Get full text |
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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. |
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ISSN: | 1466-8033 1466-8033 |
DOI: | 10.1039/C3CE42544D |