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Borate minerals composed of [Bφ 3 ] triangles and/or [Bφ 4 ] tetrahedra (φ = O or OH) commonly exhibit complex polymerizations to form diverse polyanion groups. High-resolution solid-state magic angle spinning (MAS)  11 B and  25 Mg 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, [MgB 3 O 3 (OH) 5 ·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  11 B and  25 Mg 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.

Crystal structure refinements of borate dimorphs inderite and kurnakovite using 11 B and 25 Mg nuclear magnetic resonance and DFT calculations