Three new crystal structures in the Na-Pb system: Solving structures without additional experimental input

Logan Ward, Kyle Michel, Chris Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)542-548
Number of pages7
JournalActa Crystallographica Section A: Foundations and Advances
Volume71
DOIs
StatePublished - Sep 1 2015

Keywords

  • FPASS
  • Na-Pb binary
  • structure solution

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Fingerprint Dive into the research topics of 'Three new crystal structures in the Na-Pb system: Solving structures without additional experimental input'. Together they form a unique fingerprint.

Cite this