TY - JOUR
T1 - Three new crystal structures in the Na-Pb system
T2 - Solving structures without additional experimental input
AU - Ward, Logan
AU - Michel, Kyle
AU - Wolverton, Chris
N1 - Publisher Copyright:
© 2015 International Union of Crystallography.
Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 2015/9/1
Y1 - 2015/9/1
N2 - The structures of three Na-Pb compounds, γ, δ and δ′, 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.
AB - The structures of three Na-Pb compounds, γ, δ and δ′, 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.
KW - FPASS
KW - Na-Pb binary
KW - structure solution
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U2 - 10.1107/S2053273315012516
DO - 10.1107/S2053273315012516
M3 - Article
C2 - 26317197
AN - SCOPUS:84940646934
VL - 71
SP - 542
EP - 548
JO - Acta Crystallographica Section A: Foundations and Advances
JF - Acta Crystallographica Section A: Foundations and Advances
SN - 0108-7673
ER -