期刊
AMERICAN MINERALOGIST
卷 99, 期 7, 页码 1413-1419出版社
MINERALOGICAL SOC AMER
DOI: 10.2138/am.2014.4647
关键词
Dolomite; d superstructure; Z-contrast imaging; density functional theory; molar tooth carbonate
资金
- NASA Astrobiology Institute [N07-5489]
- NSF [EAR-095800]
Nano-precipitates with tripled periodicity along the c-axis are observed in a Ca-rich dolomite sample from Proterozoic carbonate rocks with molar tooth structure. This observation is consistent with previous description of d reflections. High-angle annular dark-field STEM imaging (or Z-contrast imaging) that avoids dynamic diffraction as seen in electron diffraction and high-resolution TEM imaging modes, confirms that d reflections correspond to nanoscale precipitates aligned parallel to (001) of the host dolomite. The lamellae precipitates have a cation ordering sequence of Ca-Ca-Mg-Ca-Ca-Mg along the c direction resulting in a chemical composition of Ca0.67Mg0.33CO3. This superstructure is attributed to the extra or d reflections, thus is referred to as the d superstructure in this study. The structure can be simply described as interstratified calcite/dolomite. The crystal structure of the d superstructure calculated from density functional theory (DFT) has a space group of P31c and has a and c unit-cell parameters of 4.879 and 16.260 angstrom, respectively, values between those of dolomite and calcite. The detailed structural characteristics and parameters obtained from ab initio calculations are also reported in this paper. The method of combining Z-contrast imaging and ab initio calculations can be used for solving structures of other nano-precipitates and nano-phases.
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