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Crystal structure refinements of borate dimorphs inderite and kurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFT calculations
Zhou, Bing1,2; Michaelis, Vladimir K.3; Pan, Yuanming4; Yao, Yefeng5,6; Tait, Kimberly T.7; Hyde, Brendt C.7; Wren, John E. C.3; Sherriff, Barbara L.8; Kroeker, Scott3
2012-11-01
Source PublicationAMERICAN MINERALOGIST
Volume97Issue:11-12Pages:1858-1865
SubtypeArticle
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.
KeywordBorate Dimorphs SalIne Lakes In Tibet B-11 Nmr Mg-25 Nmr Solid-state Nmr Ultrahigh Field Nmr Ab Initio Calculations Fc Lapw Nmr Crystallography
WOS HeadingsScience & Technology ; Physical Sciences
WOS KeywordELECTRIC-FIELD-GRADIENT ; NMR-SPECTROSCOPY ; 1ST-PRINCIPLES CALCULATION ; X-RAY ; ASSIGNMENT ; PARAMETERS ; MINERALS
Indexed BySCI
Language英语
WOS Research AreaGeochemistry & Geophysics ; Mineralogy
WOS SubjectGeochemistry & Geophysics ; Mineralogy
WOS IDWOS:000311066600006
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Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/5747
Collection青海盐湖研究所知识仓储
Affiliation1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China
2.Tongji Univ, Coll Mat Sci & Engn, Shanghai 21000, Peoples R China
3.Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada
4.Univ Saskatchewan, Dept Geol Sci, Saskatoon, SK S7N 5E2, Canada
5.E China Normal Univ, Dept Phys, Shanghai 200062, Peoples R China
6.E China Normal Univ, Shanghai Key Lab Magnet Resonance, Shanghai 200062, Peoples R China
7.Royal Ontario Museum, Dept Nat Hist, Toronto, ON M5S 2C6, Canada
8.Univ Manitoba, Dept Geol Sci, Winnipeg, MB R3T 2N2, Canada
Recommended Citation
GB/T 7714
Zhou, Bing,Michaelis, Vladimir K.,Pan, Yuanming,et al. Crystal structure refinements of borate dimorphs inderite and kurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFT calculations[J]. AMERICAN MINERALOGIST,2012,97(11-12):1858-1865.
APA Zhou, Bing.,Michaelis, Vladimir K..,Pan, Yuanming.,Yao, Yefeng.,Tait, Kimberly T..,...&Kroeker, Scott.(2012).Crystal structure refinements of borate dimorphs inderite and kurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFT calculations.AMERICAN MINERALOGIST,97(11-12),1858-1865.
MLA Zhou, Bing,et al."Crystal structure refinements of borate dimorphs inderite and kurnakovite using B-11 and Mg-25 nuclear magnetic resonance and DFT calculations".AMERICAN MINERALOGIST 97.11-12(2012):1858-1865.
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