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The crystal structures of magnesite, calcite, rhodochrosite, siderite, smithonite and dolomite were refined by standard single crystal X-ray methods using diffraction data up to sin[unk]/ λ  = 1.0 Å −1 . The C – O bond lengths are essentially the same. Attention is drawn to short O – O contacts (2.85 Å in both magnesite and smithonite) outside the coordination figures. The MeO 6  octahedra are always elongated parallel [00.1]; the distortion is not a monotone function of the Me – O distance. The approximation of four point charges for the [CO 3 ] 2−  ion for calcite gives good agreement between observation and classical electrostatic calculation when charges of 1 + for carbon and 1 − for oxygen are used.

zeitschrift für kristallographie - crystalline materials

Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite, smithonite, and dolomite, with discussion of some aspects of the stereochemistry of calcite type carbonates