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Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations
Zhou, Bing; Michaelis, Vladimir K.; Pan, Yuanming; Yao, Yefeng; Tait, Kimberly T.; Hyde, Brendt C.; Wren, John E. C.; Sherriff, Barbara L.Kroeker, Scott
2012
Source PublicationAMERICAN MINERALOGIST
ISSN0003-004X
Volume97Issue:11-12Pages:1858-1865
AbstractBorate minerals composed of [B phi(3)] triangles and/or [B phi(4)] tetrahedra (phi = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS) B-11 and Mg-25 NMR spectroscopy at moderate to ultrahigh magnetic fields (9.4, 14.1, and 21.1 T) allows for very accurate NMR parameters to be obtained for the borate dimorphs, inderite, and kurnakovite, [MgB3O3(OH)(5)center dot 5H(2)O]. Improved agreement between experimental results and ab initio density functional theory (DFT) calculations using Full Potential Linear Augmented Plane Wave (FP LAPW) with WIEN2k validates the geometry optimization procedures for these minerals and permits refinements of the hydrogen positions relative to previous X-ray diffraction crystal structures. In particular, the optimized structures lead to significant improvements in the positions of the H atoms, suggesting that H atoms have significant effects on the B-11 and Mg-25 NMR parameters in inderite and kurnakovite. This study shows that combined high-resolution NMR spectroscopy and ab initio theoretical modeling provides an alternative method for the refinement of crystal structures, especially H positions. Borate minerals composed of [B phi(3)] triangles and/or [B phi(4)] tetrahedra (phi = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS) B-11 and Mg-25 NMR spectroscopy at moderate to ultrahigh magnetic fields (9.4, 14.1, and 21.1 T) allows for very accurate NMR parameters to be obtained for the borate dimorphs, inderite, and kurnakovite, [MgB3O3(OH)(5)center dot 5H(2)O]. Improved agreement between experimental results and ab initio density functional theory (DFT) calculations using Full Potential Linear Augmented Plane Wave (FP LAPW) with WIEN2k validates the geometry optimization procedures for these minerals and permits refinements of the hydrogen positions relative to previous X-ray diffraction crystal structures. In particular, the optimized structures lead to significant improvements in the positions of the H atoms, suggesting that H atoms have significant effects on the B-11 and Mg-25 NMR parameters in inderite and kurnakovite. This study shows that combined high-resolution NMR spectroscopy and ab initio theoretical modeling provides an alternative method for the refinement of crystal structures, especially H positions.
KeywordBorate Dimorphs SalIne Lakes In Tibet B-11 Nmr Mg-25 Nmr Solid-state
Indexed BySCI
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/2017
Collection青海盐湖研究所知识仓储
Recommended Citation
GB/T 7714
Zhou, Bing,Michaelis, Vladimir K.,Pan, Yuanming,et al. Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations[J]. AMERICAN MINERALOGIST,2012,97(11-12):1858-1865.
APA Zhou, Bing.,Michaelis, Vladimir K..,Pan, Yuanming.,Yao, Yefeng.,Tait, Kimberly T..,...&Sherriff, Barbara L.Kroeker, Scott.(2012).Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations.AMERICAN MINERALOGIST,97(11-12),1858-1865.
MLA Zhou, Bing,et al."Crystal structure refinements of borate dimorphs inderite andkurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFTcalculations".AMERICAN MINERALOGIST 97.11-12(2012):1858-1865.
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