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Prediction of the Crystal Structures of Perovskites Using the Software Program SPuDS
Chemistry Faculty Publications
  • Michael W Lufaso, University of North Florida
  • Patrick M Woodward
Document Type
Article
Publication Date
12-1-2001
Disciplines
Abstract

The software program SPuDS has been developed to predict the crystal structures of perovskites, including those distorted by tilting of the octahedra. The user inputs the composition and SPuDS calculates the optimal structure in ten different Glazer tilt systems. This is performed by distorting the structure to minimize the global instability index, while maintaining rigid octahedra. The location of the A-site cation is chosen so as to maximize the symmetry of its coordination environment. In its current form SPuDS can handle up to four different A-site cations in the same structure, but only one octahedral ion. Structures predicted by SPuDS are compared with a number of previously determined structures to illustrate the accuracy of this approach. SPuDS is also used to examine the prospects for synthesizing new compounds in tilt systems with multiple A-site coordination geometries (a+a+a+, a0b+b+, a0b-c+).

Comments

Originally published in Acta Crystallographica Section B-Structural Science 2001, 57, 725-738

http://dx.doi.org/10.1107/S0108768101015282

Citation Information
Michael W Lufaso and Patrick M Woodward. "Prediction of the Crystal Structures of Perovskites Using the Software Program SPuDS" (2001)
Available at: http://works.bepress.com/michael_lufaso/2/