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Title: A map of the inorganic ternary metal nitrides

Journal Article · · Nature Materials
ORCiD logo [1];  [2];  [3];  [3];  [4];  [5];  [6]; ORCiD logo [6]; ORCiD logo [6];  [3]; ORCiD logo [4]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [7];  [8]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of Colorado, Boulder, CO (United States)
  3. National Renewable Energy Lab. (NREL), Golden, CO (United States)
  4. Oregon State Univ., Corvallis, OR (United States)
  5. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  7. Univ. of Colorado, Boulder, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  8. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
+ Show Author Affiliations

According to the article, 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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; AC36-08GO28308
OSTI ID:
1574332
Alternate ID(s):
OSTI ID: 1542766; OSTI ID: 1602843
Report Number(s):
NREL/JA-5K00-72591; ark:/13030/qt428233vs
Journal Information:
Nature Materials, Vol. 18, Issue 7; ISSN 1476-1122
Publisher:
Springer Nature - Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 235 works
Citation information provided by
Web of Science

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Cited By (3)

Ternary nitride semiconductors in the rocksalt crystal structure journal July 2019
Discovery of Ternary Silicon Titanium Nitride with Spinel-Type Structure text January 2020
Discovery of Ternary Silicon Titanium Nitride with Spinel-Type Structure journal April 2020

Figures / Tables (15)

Table 1(p. 5)table Table 1
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Figure 2(p. 8)figure Figure 2
Figure 3(p. 11)figure Figure 3
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Table 1(p. 24)table Table 1
Figure S.I.2.1(p. 25)figure Figure S.I.2.1
Figure S.I.3.1(p. 26)figure Figure S.I.3.1
Figure S.I.2.3(p. 27)figure Figure S.I.2.3
Figure S.I.3.2(p. 27)figure Figure S.I.3.2
Figure S.I.6(p. 32)figure Figure S.I.6
Figure S.I.6.2(p. 33)figure Figure S.I.6.2
Figure S.I.6.3(p. 34)figure Figure S.I.6.3
Figure S.I.6.4(p. 35)figure Figure S.I.6.4
Figure S.I.6.5(p. 36)figure Figure S.I.6.5

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