Investigation of the Crystal Structure and Ionic Pathways of the Hexagonal Perovskite Derivative Ba3–xVMoO8.5–x. Tawse, Asma Gilane, Sacha Fop, Alfonso Martinez-Felipe, Falak Sher, Ronald I. Oxygen Defect Stability in Amorphous, C-Axis Aligned, and Spinel IGZO. Dekkers, Luka Kljucar, Jerome Mitard, Christopher Pashartis, Subhali Subhechha, Nouredine Rassoul, Romain Delhougne, Gouri S. High-Throughput Computational Discovery of Ternary Mixed-Anion Oxypnictides. Hegde, Jiangang He, Yi Xia, Chris Wolverton. Variable Temperature Neutron Diffraction Study of the Oxide Ion Conductor Ba3VWO8.5. Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals. Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. Schunk, Ansgar Schäfer, Matthias Scheffler. Ghiringhelli, Sandip De, Patricia Löser, Stephan A.
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Magnetic Phase Separation in the Oxypnictide Sr2Cr1.85Mn1.15As2O2.
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Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Khalyavin, Yoshitaka Matsushita, Kazunari Yamaura. This article is cited by 83 publications. Our work complements the know-how of the solid state chemist with a statistically sound analysis and paves the way for further data mining efforts linking, for instance, coordination environments to materials properties. We discuss our results highlighting previously known trends and unexpected coordination environments, as well as compounds presenting very rare coordinations. Using a newly developed method, we provide the distribution of local environment for each cation in oxides.
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Here, we present the first large-scale statistical analysis of the coordination environments of cations in oxides using a large set of experimentally observed compounds (about 8000). However, extensive statistics on the occurrence of local environment are not available even on common chemistries such as oxides. These structural descriptors are essential to the understanding of crystal chemistry and the design of new materials. Coordination or local environments (e.g., tetrahedra and octahedra) are powerful descriptors of the crystalline structure of materials.