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The crystal structures of Fe-bearing MgCO3 sp 2- and sp 3-carbonates at 98?GPa from single-crystal X-ray diffraction using synchrotron radiation.

ABSTRACT: The crystal structure of MgCO3-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the sp 2 to the sp 3 type of bonding. We have now determined the crystal structure of iron-bearing MgCO3-II based on single-crystal X-ray diffraction measurements using synchrotron radiation. We laser-heated a synthetic (Mg0.85Fe0.15)CO3 single crystal at 2500?K and 98?GPa and observed the formation of a monoclinic phase with composition (Mg2.53Fe0.47)C3O9 in the space group C2/m that contains tetra-hedrally coordinated carbon, where CO4 4- tetra-hedra are linked by corner-sharing oxygen atoms to form three-membered C3O9 6- ring anions. The crystal structure of (Mg0.85Fe0.15)CO3 (magnesium iron carbonate) at 98?GPa and 300?K is reported here as well. In comparison with previous structure-prediction calculations and powder X-ray diffraction data, our structural data provide reliable information from experiments regarding atomic positions, bond lengths, and bond angles.

SUBMITTER: Chariton S 

PROVIDER: S-EPMC7199253 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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The crystal structures of Fe-bearing MgCO<sub>3</sub> <i>sp</i> <sup>2</sup>- and <i>sp</i> <sup>3</sup>-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation.

Chariton Stella S   Bykov Maxim M   Bykova Elena E   Koemets Egor E   Fedotenko Timofey T   Winkler Björn B   Hanfland Michael M   Prakapenka Vitali B VB   Greenberg Eran E   McCammon Catherine C   Dubrovinsky Leonid L  

Acta crystallographica. Section E, Crystallographic communications 20200421 Pt 5

The crystal structure of MgCO<sub>3</sub>-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the <i>sp</i> <sup>2</sup> to the <i>sp</i> <sup>3</sup> type of bonding. We have now determined the crystal structure of iron-bearing MgCO<sub>3</sub>-II based on single-crystal X-ray diffraction measurements using synchrotron radiation. We laser-heated a synthetic (Mg<sub>0.85</sub>Fe<sub>0.15</sub>)CO<sub>3</sub  ...[more]

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