The Crystal Structure of Mg3(PO4)2.

Nord, Anders G.; Kierkegaard, Peder; Glehn, Marianne von; Tolboe, O.; Paasiv́irta, Jaakko

doi:10.3891/acta.chem.scand.22-1466

Cited by 100 publications

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“…87 The 25 Mg static NMR spectra of Mg 3 (PO 4 ) 2 (in Figure 2c) exhibit well-defined singularities giving evidence of the presence of two overlapping secondorder powder patterns with relatively large quadrupolar coupling constants. In such cases, 25 Mg MAS spectra show much more complicated shapes due to the overlap of numerous second-order broadened spinning sidebands.…”

Section: ■ Results and Discussionmentioning

confidence: 97%

²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

et al. 2012

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Natural-abundance 25 Mg solid-state NMR data obtained using very high magnetic fields of 17.6, 20.0, and 30.0 T are reported for a series of magnesium phosphate compounds, some of which are of potential biomedical interest. The 25 Mg NMR parameters have been calculated by using the DFT PAW and GIPAW methods, for both the experimental and DFT atomic position optimized structures. For most of the studied compounds, the geometry optimization step improves significantly the accuracy of the calculations and good correlations between experimental and calculated 25 Mg chemical shifts and quadrupolar coupling constants were achieved showing that this approach can be used to obtain unambiguous assignments of the 25 Mg resonances in more complex phosphate compounds. The possibility of recording natural abundance 25 Mg NMR spectra in materials with very low Mg content is illustrated for a ∼10% Mg-substituted hydroxyapatite sample. In this case, the distribution of 25 Mg quadrupolar coupling measured experimentally has been compared with values previously calculated for several structural models. The results suggest that more complex structural models must be developed to improve the understanding of the Ca/Mg substitution on the basis of 25 Mg NMR data.

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Section: ■ Results and Discussionmentioning

confidence: 97%

²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

et al. 2012

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“…The structures of Mg 3 (PO 4 ) 2 reported by Berthet et al [25], Jaulmes et al [26], Nord et al [27], Mg 2 P 2 O 7 reported by Lukaszewicz [28], and Calvo [29], Mg 2 P 4 O 12 reported by Nord et al [30] were used as input to the above mentioned programs. The input for the Ca containing systems were the structures Ca 3 P 2 O 8 of Roux et al [31], Ca 2 P 2 O 7 of Boudin et al [32], and the CaP 2 O 6 structrures of Rothammel et al [33] as well as that of Schneider et al [34].…”

Section: Computational Detailsmentioning

confidence: 99%

Preparation and structural study of binary phosphate glasses with high calcium and/or magnesium content

Karakassides

Saranti

Koutselas

2004

Journal of Non-Crystalline Solids

209

125

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“…Here, the chemical potential of l M 3 ðPO 4 Þ 2 were considered to be equal to total energies of Mg 3 (PO 4 ) 2 [26], b-Zn 3 (PO 4 ) 2 [27], Sr 3 (PO 4 ) 2 [28], and Ba 3 (PO 4 ) 2 [29], which were obtained in a first principles manner.…”

Section: Chemical Potentials In Chemical Equilibrium With Secondary Smentioning

confidence: 99%

First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates

et al. 2015

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The Crystal Structure of Mg3(PO4)2.

Cited by 100 publications

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²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

Preparation and structural study of binary phosphate glasses with high calcium and/or magnesium content

First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates

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The Crystal Structure of Mg3(PO4)2.

Cited by 100 publications

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25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

25Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

Preparation and structural study of binary phosphate glasses with high calcium and/or magnesium content

First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates

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Product

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²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations

²⁵Mg Solid-State NMR of Magnesium Phosphates: High Magnetic Field Experiments and Density Functional Theory Calculations