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Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory
Zheng, Guimei1,2; Yao, Yanan1,2; Zhang, Shujie1,2; Wan, Songming1; You, Jinglin3
2017-10-14
Source PublicationCRYSTENGCOMM
Volume19Issue:38Pages:5721-5726
AbstractLiB3O5 crystals are often grown from the Li2O center dot 4B(2)O(3) high-temperature melt. Information about the melt structure is essential for interpreting the macro-properties of the melt and investigating the micro-process of LiB3O5 crystal growth, but it still remains unknown. In this work, a method combining Raman spectroscopy and density functional theory (DFT) was employed to determine the Li2O center dot 4B(2)O(3) melt structure. The results show that B(3)O(4)empty set(2) (empty set = bridging oxygen) and B(3)O(3)empty set(3) rings are the main species present in this melt. A small number of Bempty set(4) units and B=O double bonds were also found in the Li2O center dot 4B(2)O(3) melt. The BO4 units are formed via the connection of the non-bridging oxygen atoms in the B(3)O(4)empty set(2) rings to the boron atoms in the neighbouring B(3)O(3)empty set(3) rings; the B=O bonds are formed by the breakage of the B(3)O(3)empty set(3) rings. The structure has been used to interpret the high viscosity and the viscosity anomaly phenomenon of the Li2O center dot 4B(2)O(3) melt and to understand the micro-process of LiB3O5 crystal growth.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
Funding OrganizationNational Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246)
DOI10.1039/c7ce01131h
WOS KeywordBORATE GLASSES ; VIBRATIONAL-SPECTRA ; LIB3O5 ; CRYSTAL ; SYSTEM ; SCATTERING ; GROWTH ; LIQUID ; OXIDE
Indexed BySCI
Language英语
Funding OrganizationNational Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246) ; National Natural Science Foundation of China(51372246)
WOS Research AreaChemistry ; Crystallography
WOS SubjectChemistry, Multidisciplinary ; Crystallography
WOS IDWOS:000412080000005
Citation statistics
Document Type期刊论文
Identifierhttp://ir.hfcas.ac.cn:8080/handle/334002/33735
Collection中科院安徽光学精密机械研究所
Affiliation1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Anhui Key Lab Photon Devices & Mat, Hefei 230031, Anhui, Peoples R China
2.Univ Sci & Technol China, Hefei 230026, Anhui, Peoples R China
3.Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Guimei,Yao, Yanan,Zhang, Shujie,et al. Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory[J]. CRYSTENGCOMM,2017,19(38):5721-5726.
APA Zheng, Guimei,Yao, Yanan,Zhang, Shujie,Wan, Songming,&You, Jinglin.(2017).Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory.CRYSTENGCOMM,19(38),5721-5726.
MLA Zheng, Guimei,et al."Structural studies of a Li2O center dot 4B(2)O(3) melt by high-temperature Raman spectroscopy and density functional theory".CRYSTENGCOMM 19.38(2017):5721-5726.
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