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Crystal structure refinements of borate dimorphs inderite and kurnakovite using 11B and 25Mg nuclear magnetic resonance and DFT calculations
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April 2, 2015
Abstract
Borate minerals composed of [Bφ3] triangles and/or [Bφ4] tetrahedra (φ = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS) 11B and 25Mg 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)5·5H2O]. 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 11B and 25Mg 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.
Keywords : Borate dimorphs; saline lakes in Tibet; 11B NMR; 25Mg NMR; solid-state NMR; ultrahigh field NMR; ab initio calculations; FC LAPW; NMR crystallography
Received: 2011-10-8
Accepted: 2012-7-19
Published Online: 2015-4-2
Published in Print: 2012-11-1
© 2015 by Walter de Gruyter Berlin/Boston
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Keywords for this article
Borate dimorphs;
saline lakes in Tibet;
11B NMR;
25Mg NMR;
solid-state NMR;
ultrahigh field NMR;
ab initio calculations;
FC LAPW;
NMR crystallography
Articles in the same Issue
- Cation ordering over short-range and long-range scales in the MgAl2O4-CuAl2O4 series
- Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part I. Flux growth and chemical characterization
- Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. Cation ordering over short-range and long-range scales
- CO2 solubility in primitive martian basalts similar to Yamato 980459, the effect of composition on CO2 solubility of basalts, and the evolution of the martian atmosphere
- New structural features of the high-pressure synthetic sheet-disilicate Phase-X, K(2–x)Mg2Si2O7Hx
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