Correlations between B-11 NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations | |
Zhou, Bing2,3; Sun, Zhaohua2; Yao, Yefeng4; Pan, Yuanming1 | |
刊名 | PHYSICS AND CHEMISTRY OF MINERALS
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2012-05-01 | |
卷号 | 39期号:5页码:363-372 |
关键词 | Ultra High Field High-resolution Solid-state Nmr Borates Borosilicates Ab Initio Calculations Bridging Oxygen Nnn Cations Fbb Symmetry Bond Valence Correlation |
文献子类 | Article |
英文摘要 | Borates consisting of diverse fundamental building blocks (FBB) formed from complex polymerization of planar triangular [BI center dot(3)] groups and tetrahedral [BI center dot(4)] groups, where I center dot = O and OH, provide an excellent opportunity for investigation of correlations between the NMR parameters and local structures. However, previous studies suggested that the B-11 NMR parameters in borates are insensitive to local structural environments other than the B coordination number, in contrast to those documented for Si-29, Na-23 and Al-27 in silicates, and no correlation between B-11 chemical shifts and the sum of bond valences has been established for borate minerals with hydroxyl groups or molecular water in the structures. In this study, high-resolution NMR spectra have been acquired at the ultra high field of 21 T as well as at 14 T for selected borate and borosilicate minerals, and have been used to extract high-precision NMR parameters by using combined ab initio theoretical calculations and spectral simulations. These new NMR parameters reveal subtle correlations with various structural characters, especially the effects of the B-11 chemical shifts from the bridging oxygen atom(s), site symmetry, symmetry of FBB, the sum of bond valences, as well as the next-nearest-neighbor cations and hydrogen bonding. Also, these results provide new insights into the shielding mechanism for B-11 in borate and borosilicate minerals. In particular, this study demonstrates that the small variation in B-11 chemical shifts can still be used to probe the local structural environments and that the established correlations can be used to investigate the structural details in borates and amorphous materials. |
WOS关键词 | ELECTRIC-FIELD-GRADIENT ; NUCLEAR-MAGNETIC-RESONANCE ; FUNCTIONAL THEORY CALCULATIONS ; BOND-VALENCE PARAMETERS ; NON-BRIDGING OXYGENS ; CRYSTAL-STRUCTURE ; STRUCTURE REFINEMENT ; X-RAY ; 1ST-PRINCIPLES CALCULATION ; SPECTROSCOPY |
WOS研究方向 | Materials Science ; Mineralogy |
语种 | 英语 |
WOS记录号 | WOS:000303348300002 |
内容类型 | 期刊论文 |
源URL | [http://ir.isl.ac.cn/handle/363002/4493] ![]() |
专题 | 青海盐湖研究所_青海盐湖研究所知识仓储 中国科学院青海盐湖研究所 |
作者单位 | 1.Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada 2.Chinese Acad Sci, Qinghai Inst Salt Lakes, Beijing 810008, Qinghai, Peoples R China 3.Tongji Univ, Coll Mat Sci & Engn, Tongji, Peoples R China 4.Shanghai Key Lab Magnet Resonance, Shanghai, Peoples R China |
推荐引用方式 GB/T 7714 | Zhou, Bing,Sun, Zhaohua,Yao, Yefeng,et al. Correlations between B-11 NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations[J]. PHYSICS AND CHEMISTRY OF MINERALS,2012,39(5):363-372. |
APA | Zhou, Bing,Sun, Zhaohua,Yao, Yefeng,&Pan, Yuanming.(2012).Correlations between B-11 NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations.PHYSICS AND CHEMISTRY OF MINERALS,39(5),363-372. |
MLA | Zhou, Bing,et al."Correlations between B-11 NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations".PHYSICS AND CHEMISTRY OF MINERALS 39.5(2012):363-372. |
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