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Prediction Of The Crystal Structures Of Perovskites Using The Software Program Spuds, Michael W. Lufaso, Patrick M. Woodward
Prediction Of The Crystal Structures Of Perovskites Using The Software Program Spuds, Michael W. Lufaso, Patrick M. Woodward
Michael W. Lufaso
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 …
Structure Prediction Of Ordered And Disordered Multiple Octahedral Cation Perovskites Using Spuds, Michael W. Lufaso, Paris W. Barnes, Patrick M. Woodward
Structure Prediction Of Ordered And Disordered Multiple Octahedral Cation Perovskites Using Spuds, Michael W. Lufaso, Paris W. Barnes, Patrick M. Woodward
Michael W. Lufaso
The software package SPuDS has previously been shown to accurately predict crystal structures of AMX3 and A1 - xA'xMX3 perovskites that have undergone octahedral tilting distortions. This paper describes the extension of this technique and its accuracy for A2MM'X6 ordered double perovskites with the aristotype Fm3̄m cubic structure, as well as those that have undergone octahedral tilting distortions. A survey of the literature shows that roughly 70% of all ordered double perovskites undergo octahedral tilting distortions. Of the 11 distinct types of octahedral tilting that can occur in ordered perovskites, five tilt systems account for ~97% of the reported structures. …