Crystal Structure of 3MgO・2CO_2 Solved by Monte Carlo Simulation
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概要
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The crystal structure of the intermediate phase (3MgO·2CO2) of synthetic nesquehonite (MgO·3H2O) following heat treatment was solved by Monte Carlo simulation using powder X-ray diffraction data and was confirmed by Rietveld refinement. The phase is cubic with space group I4¯3m and cell constants of a = 8.516(13) Å. The unit cell consists of independent atoms such as magnesium, carbon, and two oxygen atoms. The magnesium atom is surrounded by six oxygen atoms in octahedral coordination, and four symmetrically identical MgO6 octahedra in a edge-sharing arrangement form an Mg4O17 block in the (100) planes of a unit cell. These Mg4O17 blocks share edges with other Mg4O17 blocks to form a framework structure. A CO3 triangle that exists on the three-fold axis connects three Mg4O17 blocks.
- 日本コンピュータ化学会の論文
- 2009-12-25
著者
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Seto Yusuke
Department Of Earth And Planetary Sciences Faculty Of Science Kobe University
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Miura Hiroyuki
Department Of Natural History Sciences Graduate School Of Science Hokkaido University
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Miura Hiroyuki
Department Of Civil Engineering
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WATABE Kohei
Department of Natural History Sciences, Graduate School of Science, Hokkaido University
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Seto Yusuke
Department Of Earth And Planetary Science Kobe University
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Watabe Kohei
Department Of Natural History Sciences Graduate School Of Science Hokkaido University
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