The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.
Statistical Analysis of Coordination Environments in Oxides
Abstract
Coordination or local environments (e.g., tetrahedra and octahedra) are powerful descriptors of the crystalline structure of materials. These structural descriptors are essential to the understanding of crystal chemistry and the design of new materials. However, extensive statistics on the occurrence of local environment are not available even on common chemistries such as oxides. 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). Using a newly developed method, we provide the distribution of local environment for each cation in oxides. We discuss our results highlighting previously known trends and unexpected coordination environments, as well as compounds presenting very rare coordinations. 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.
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Shannon, R. D. (1976) · Acta Crystallographica Section A · doi:10.1107/s0567739476001551 · Cited by 66,145
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., et al. (2013) · APL Materials · doi:10.1063/1.4812323 · Cited by 13,094
Self-citationPython Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., Gunter, D., Chevrier, V. L., Persson, K. A., & Ceder, G. (2013) · Computational Materials Science · doi:10.1016/j.commatsci.2012.10.028 · Cited by 4,534
Self-citationCurtarolo, S., Setyawan, W., Wang, S., Xue, J., Yang, K., Taylor, R. H., Nelson, L. J., Hart, G. L. W., Sanvito, S., Buongiorno-Nardelli, M., et al. (2012) · Computational Materials Science · doi:10.1016/j.commatsci.2012.02.002 · Cited by 1,148
Data Mined Ionic Substitutions for the Discovery of New Compounds
Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., & Ceder, G. (2011) · Inorganic Chemistry · doi:10.1021/ic102031h · Cited by 394
Self-citationIsayev, O., Fourches, D., Muratov, E. N., Oses, C., Rasch, K., Tropsha, A., & Curtarolo, S. (2015) · Chemistry of Materials · doi:10.1021/cm503507h · Cited by 300
Jain, A., Hautier, G., Ong, S. P., & Persson, K. (2016) · Journal of Materials Research · doi:10.1557/jmr.2016.80 · Cited by 244
Self-citationTheory-Guided Machine Learning in Materials Science
Wagner, N., & Rondinelli, J. M. (2016) · Frontiers in Materials · doi:10.3389/fmats.2016.00028 · Cited by 188
Metadata
- Authors
- Waroquiers, D., Gonze, X., Rignanese, G.-M., Welker-Nieuwoudt, C., Rosowski, F., Göbel, M., Schenk, S., Degelmann, P., André, R., Glaum, R., & Hautier, G.
- Venue
- Chemistry of Materials
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-09-27
- Volume
- 29
- Issue
- 19
- Pages
- 8346-8360
- ISSN
- 0897-4756 (ISSN-L)
- 1520-5002
- OpenAlex
- W2751204718
- Cited by
- 188
- References
- 8
- FWCI
- 5.19
- Type
- journal article
- Language
- en
- Open access
- closed
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- Waroquiers, D., Gonze, X., Rignanese, G.-M., Welker-Nieuwoudt, C., Rosowski, F., Göbel, M., Schenk, S., Degelmann, P., André, R., Glaum, R., & Hautier, G. (2017). Statistical Analysis of Coordination Environments in Oxides. Chemistry of Materials. https://doi.org/10.1021/acs.chemmater.7b02766
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