@article{f64058d5357f43e6b1c7ec168ac2af4c,
title = "A map of the inorganic ternary metal nitrides",
abstract = "Exploratory synthesis in new chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where stringent synthesis constraints have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map clusters the ternary nitrides into chemical families with distinct stability and metastability, and highlights hundreds of promising new ternary nitride spaces for experimental investigation—from which we experimentally realized seven new Zn- and Mg-based ternary nitrides. By extracting the mixed metallicity, ionicity and covalency of solid-state bonding from the density functional theory (DFT)-computed electron density, we reveal the complex interplay between chemistry, composition and electronic structure in governing large-scale stability trends in ternary nitride materials.",
author = "Wenhao Sun and Bartel, {Christopher J.} and Elisabetta Arca and Bauers, {Sage R.} and Bethany Matthews and Bernardo Orva{\~n}anos and Chen, {Bor Rong} and Toney, {Michael F.} and Schelhas, {Laura T.} and William Tumas and Janet Tate and Andriy Zakutayev and Stephan Lany and Holder, {Aaron M.} and Gerbrand Ceder",
note = "Funding Information: Funding for this study was provided by the US Department of Energy, Office of Science, Basic Energy Sciences, under contract no. UGA-0-41029-16/ER392000 as a part of the Department of Energy Energy Frontier Research Center for Next Generation of Materials Design: Incorporating Metastability. This research used resources of the Center for Functional Nanomaterials, which is a US Department of Energy Office of Science Facility, at Brookhaven National Laboratory under contract no. DE-SC0012704. This work also used computational resources sponsored by the Department of Energy{\textquoteright}s Office of Energy Efficiency and Renewable Energy, located at NREL. C.J.B. and A.M.H. acknowledge support in part from the Research Corporation for Science Advancement through the Scialog: Advanced Energy Storage award programme. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under contract no. DE-AC02-76SF00515. W.S. thanks S. Y. Chan and N. U. Gulls for discussions and support.",
year = "2019",
month = jul,
day = "1",
doi = "10.1038/s41563-019-0396-2",
language = "English",
volume = "18",
pages = "732--739",
journal = "Nature Materials",
issn = "1476-1122",
publisher = "Nature Publishing Group",
number = "7",
}