LAUSR.org creates dashboard-style pages of related content for over 1.5 million academic articles. Sign Up to like articles & get recommendations!

BFIP: an online tool to calculate the best fitted idealized polyhedron

Photo by jakubpabis from unsplash

Distortion of polyhedra is frequently used in the structure–property analysis of inorganic materials. The commonly used Baur distortion index (BDI) loses efficacy in dealing with equi-length polyhedra. This work provides… Click to show full abstract

Distortion of polyhedra is frequently used in the structure–property analysis of inorganic materials. The commonly used Baur distortion index (BDI) loses efficacy in dealing with equi-length polyhedra. This work provides an online calculator to characterize the polyhedral distortion on the basis of the best fitted idealized polyhedron (BFIP) method. This method can determine any subtle change between distorted and corresponding idealized polyhedra. It works by fitting an idealized oriented polyhedron of user-selected type to a collection of center and vertex coordinates on an orthonormal basis. The input only needs the coordinates of the center and ligand atoms. It can be accessed at http://bfip.crystalstructure.cn. The function is demonstrated using a distorted MgO6 octahedron. Examples of the application and comparison with the BDI are given, including a tetrahedron, octahedron, eight-vertex triangular dodecahedron/cube and cuboctahedron.

Keywords: best fitted; polyhedron bfip; idealized polyhedron; fitted idealized; polyhedron

Journal Title: Journal of Applied Crystallography
Year Published: 2023

Link to full text (if available)


Share on Social Media:                               Sign Up to like & get
recommendations!

Related content

More Information              News              Social Media              Video              Recommended



                Click one of the above tabs to view related content.