A family of rare earth molybdenum bronzes: Oxides consisting of periodic arrays of interacting magnetic units

L. F. Schneemeyer, T. Siegrist, T. Besara, M. Lundberg, J. Sun, D. J. Singh

Research output: Contribution to journalArticlepeer-review

2 Scopus citations


The family of rare earth molybdenum bronzes, reduced ternary molybdates of composition LnMo16O44, was synthesized and a detailed structural study carried out. Bond valence sum (BVS) calculations clearly show that the molybdenum ions in tetrahedral coordination are hexavalent while the electron count in the primitive unit cell is odd. Yet, measurements show that the phases are semiconductors. The temperature dependence of the magnetic susceptibility of samples containing several different rare earth elements was measured. These measurements verified the presence of a 6.5 K magnetic phase transition not arising from the rare earth constituent, but likely associated with the unique isolated ReO3-type Mo8O36 structural subunits in this phase. To better understand the behavior of these materials, electronic structure calculations were performed within density functional theory. Results suggest a magnetic state in which these structural moieties have an internal ferromagnetic arrangement, with small ~1/8 μB moments on each Mo. We suggest that the Mo8O36 units behave like pseudoatoms with spin 1/2 derived from a single hole distributed over the eight Mo atoms that are strongly hybridized with the O atoms of the subunit. Interestingly, while the compound is antiferromagnetic, our calculations suggest that a field-stabilized ferromagnetic state, if achievable, will be a narrow band half-metal.

Original languageEnglish
Pages (from-to)178-185
Number of pages8
JournalJournal of Solid State Chemistry
StatePublished - 1 Jul 2015


  • Crystallographic structure
  • DFT calculations
  • Magnetism
  • Mo<inf>8</inf>O<inf>36</inf> units
  • Molybdenum bronzes


Dive into the research topics of 'A family of rare earth molybdenum bronzes: Oxides consisting of periodic arrays of interacting magnetic units'. Together they form a unique fingerprint.

Cite this