Journal
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES
Volume 71, Issue -, Pages 542-548Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053273315012516
Keywords
Na-Pb binary; structure solution; FPASS
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Funding
- National Science Foundation [DMR-1309957]
- National Defense Science and Engineering Graduate (NDSEG) Fellowship
- US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-07ER46433]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1309957] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1309980] Funding Source: National Science Foundation
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The structures of three Na-Pb compounds, gamma, delta and delta', have remained incompletely solved for nearly 60 years. The space group, lattice parameters and positions of the Pb atoms of these three structures have been determined, but the positions of the Na atoms are still unknown. In this work, the First-Principles Assisted Structure Solution (FPASS) method [Meredig & Wolverton (2013). Nat. Mater. 12, 123-127] has been used to complete the description of these three structures using only experimental information available from the literature as input. The paper also discusses the relative advantages of constrained crystal structure prediction tools, like FPASS, in comparison to conventional crystal structure prediction methods in reference to their abilities to complete the solution of other unsolved structures.
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