Mg-25 Ultra-High Field Solid State NMR Spectroscopy and First Principles Calculations of Magnesium Compounds

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1 This journal is The Owner Societies 29 Electronic Supplementary Information Mg-25 Ultra-High Field Solid State NMR Spectroscopy and First Principles Calculations of Magnesium Compounds Peter J. Pallister, a,b Igor I. Moudrakovski* a and John A. Ripmeester a,b a Steacie Institute for Molecular Sciences, National Research Council, Ottawa, ON, Canada b Department of Chemistry, Carleton University, Ottawa, ON, Canada 1 of 14

2 This journal is The Owner Societies Figure S1 Static Bloch Decay 25 Mg NMR spectrum of MgO Figure S2 Static Hahn Echo 25 Mg NMR spectra (experimental and simulated) of MgSO 4 6H 2 O 5kHz MAS Bloch Decay spectra (experimental and simulated) of MgSO 4 6H 2 O. 2 of 14

3 This journal is The Owner Societies Figure S3 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgSO4 7H 2 O Figure S4 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of Mg(NH 4 ) 2 (SO 4 ) 2 6H 2 O Figure S5 5kHz MAS Bloch Decay 25 Mg NMR spectrum of MgCl 2 6H 2 O 3 of 14

4 This journal is The Owner Societies 29 c) Figure S6. 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of one site in MgPO 4 8H 2 O. The second site (in ) is too broad and weak to be seen at this spinning speed. 12kHz MAS full Hahn Echo 25 Mg NMR spectra (experimental and simulated) of the second site in MgPO 4 8H 2 O. of narrower signal shown in. c) Static Hahn Echo 25 Mg NMR spectra (experimental and simulated) of MgPO 4 8H 2 O. 4 of 14

5 This journal is The Owner Societies Figure S7 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgHPO 3 3H 2 O. Static Hahn Echo 25 Mg NMR spectra (experimental and simulated) of MgHPO 3 3H 2 O. 5 of 14

6 This journal is The Owner Societies Figure S8 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of Mg(NO 3 ) 2 6H 2 O. Static Hahn Echo 25 Mg NMR spectra (experimental and simulated) of Mg(NO 3 ) 2 6H 2 O of 14

7 This journal is The Owner Societies * Figure S9 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgMoO 4. Static Hahn Echo 25 Mg NMR spectra (experimental and simulated) of MgMoO 4. *impurity Figure S1 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgWO 4. 7 of 14

8 This journal is The Owner Societies Figure S11 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of α-mg 2 V 2 O 7. d) c) Figure S12 of the one site in Mg(VO 3 ) 2. Static full Hahn Echo 25 Mg NMR spectrum of Mg(VO 3 ) 2. c) Static QCPMG 25 Mg NMR spectrum of Mg(VO 3 ) 2. d) Static full Hahn Echo 25 Mg NMR spectrum of Mg(VO 3 ) 2 obtained in 3 pieces using varying central excitation frequencies (O1) to observe edge singularities. 8 of 14

9 This journal is The Owner Societies 29 * * Figure S13 Mg 3 (VO 4 ) 2. 18kHz MAS QCPMG 25 Mg spectra (experimental and simulated) of Mg 3 (VO 4 ) 2 zoomed in on the low intensity site with the larger C Q. 1kHz MAS Bloch decay 25 Mg spectra (experimental and simulated) of Mg 3 (VO 4 ) 2 showing the site with the smaller C Q. The second site is too broad and weak to be seen at 1kHz MAS Bloch Decay. *MgO; MgO spinning sideband Figure S14 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of Perovskite, MgTiO 3. 9 of 14

10 This journal is The Owner Societies 29 * * * * * * * * * * * * * Figure S15 1kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of Spinel, MgAl 2 O 4. *spinning sidebands Hahn Echo - QCPMG Hahn Echo - QCPMG Figure S16 α-mgso 4. 16kHz MAS QCPMG, Hahn echo and simulated 25 Mg NMR spectra of α- MgSO 4. Static QCPMG, Hahn echo and simulated 25 Mg NMR spectra of α-mgso 4. 1 of 14

11 This journal is The Owner Societies Figure S17 β-mgso 4. 16kHz MAS QCPMG 25 Mg NMR spectra (experimental and simulated) of β- MgSO 4. Static QCPMG 25 Mg NMR spectra (experimental and simulated) of β-mgso Figure S18 12kHz MAS Hahn echo 25 Mg NMR spectra (experimental and simulated) of Mg(HCOO) 2 2H 2 O of 14

12 This journal is The Owner Societies 29 e) d) c) Figure S19 5kHz MAS QCPMG 25 Mg NMR spectrum of Mg(Acac) 2 2H 2 O. of. c) Static QCPMG 25 Mg NMR spectrum of Mg(Acac) 2 2H 2 O. d) Simulated of c) and e). e) Static Hahn echo 25 Mg NMR spectrum of Mg(Acac) 2 2H 2 O obtained in 3 pieces using varying central excitation frequencies (O1) to observe edge singularities.pieces Figure S2 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of Mg(OAc) 2 4H 2 O of 14

13 This journal is The Owner Societies 29 * Figure S21 5kHz MAS Bloch Decay 25 Mg NMR spectrum of MgS. *MgO Figure S22 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgH Figure S23 5kHz MAS Bloch Decay 25 Mg NMR spectra (experimental and simulated) of MgCl of 14

14 This journal is The Owner Societies Figure S24 Static Bloch Decay 25 Mg NMR spectrum of Mg 2 Si. 14 of 14