ケイ酸塩の結晶構造可視化ソフトウェアの開発<論文>

概要

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We have developed the PC software which can display a crystal structure of various silicate compounds by drawing SiO4 tetrahedrons and a silicate framework respectively. A calculation part was written in the source code with C++, and the software was the specifications that a user looked at the three-dimensional image with a VRML viewer. The crystal data of the CIF file output from the inorganic crystal structure database (ICSD) were read, and the string analysis of those data was done and made to form atomic coordinates due to the coordinate expansion by the space group. It was made to recognize a SiO4 tetrahedron by sorting a distance with the atom which adjoins each atom, and made to indicate a silicate framework with Si-O-Si bonds. The structure of the complicated zeolite could be visualized by giving the function which could recognize SiO4 rings corresponding to the number of Si-O-Si bonds which a user specified. For example, the matter that the isolated AlO4 -5 ions of the zeolite-Y existed inside cubo-octahedron cages consisted of 4-membered and 6-membered rings, was visualized.