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The crystal structure of MgCO 3 -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 MgCO 3 -II based on single-crystal X-ray diffraction measurements using synchrotron radiation. We laser-heated a synthetic (Mg 0.85 Fe 0.15 )CO 3 single crystal at 2500 K and 98 GPa and observed the formation of a monoclinic phase with composition (Mg 2.53 Fe 0.47 )C 3 O 9 in the space group C 2/ m that contains tetra-hedrally coordinated carbon, where CO 4  4- tetra-hedra are linked by corner-sharing oxygen atoms to form three-membered C 3 O 9  6- ring anions. The crystal structure of (Mg 0.85 Fe 0.15 )CO 3 (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.

acta crystallographica. section e, crystallographic communications

The crystal structures of Fe-bearing MgCO3sp2- andsp3-carbonates at 98 GPa from single-crystal X-ray diffraction using synchrotron radiation