Journal of Chemical Software
Online ISSN : 1883-8359
Print ISSN : 0918-0761
ISSN-L : 0918-0761
Simplified Display of Crystal Structure Using Coordination Polyhedron
Masayuki FUKUCHITomonori UMESHITAFumio NOGUCHIHidehiko KOBAYASHIIsamu YASHIMAYasuhisa IZUTSU
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2001 Volume 7 Issue 2 Pages 47-56

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Abstract

It is difficult to visualize a complex crystal structure that has many ions or atoms in the unit lattice by using the atom sphere. The Windows95/98/NT application which displays crystal structure using the coordination polyhedron, was developed using the Borland C++ Builder4. Display of complex crystal structures such as silicate or complex oxide can be simplified by using the coordination polyhedron. This application can use the CIF (Crystallographic Information File) offered from ICSD (Inorganic Crystal Structure Database), (CD- ROM edition) as the crystal structure data. The crystal structure can be displayed by the 3D graphics of high quality by VRML file that was saved by this application. It was found that the zeolite has many big cavities when the crystal structure was displayed with coordination polyhedra (Figure 8). It is reported that the crystal structure of Nb2Zr6O17 contains the octahedron, the sevenfold coordinated polyhedron and the square antiprism, and it could be confirmed by this application (Figures 10, 11). Furthermore, the user can visually appreciate crystal structures by the overlapped display mode of a couple of different crystal structures or the display mode of multiple cells.

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© 2001 by the Chemical Software Society of Japan
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