A Class of Magnetic Topological Material Candidates with Hypervalent Bi Chains

Jason F. Khoury, Bingzheng Han, Milena Jovanovic, Ratnadwip Singha, Xiaoyu Song, Raquel Queiroz, Nai Phuan Ong, Leslie M. Schoop

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave differently than they would in conventional solids. Herein, we identify 1D Bi chains as a structural motif of interest for topological materials. We focus on Sm3ZrBi5, a new quasi-one-dimensional (1D) compound in the Ln3MPn5(Ln = lanthanide; M = metal; Pn = pnictide) family that crystallizes in the P63/mcm space group. Density functional theory calculations indicate a complex, topologically nontrivial electronic structure that changes significantly in the presence of spin-orbit coupling. Magnetic measurements show a quasi-1D antiferromagnetic structure with two magnetic transitions at 11.7 and 10.7 K that are invariant to applied field up to 9 T, indicating magnetically frustrated spins. Heat capacity, electrical, and thermoelectric measurements support this claim and suggest complex scattering behavior in Sm3ZrBi5. This work highlights 1D chains as an unexplored structural motif for identifying topological materials, as well as the potential for rich physical phenomena in the Ln3MPn5family.

Original languageEnglish (US)
Pages (from-to)9785-9796
Number of pages12
JournalJournal of the American Chemical Society
Issue number22
StatePublished - Jun 8 2022

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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