Rh2O3 versus IrO2: relativistic effects and the stability of Ir4+

J Phys Condens Matter. 2012 May 30;24(21):215503. doi: 10.1088/0953-8984/24/21/215503. Epub 2012 Apr 27.

Abstract

Despite the wide-ranging applications of binary Rh and Ir oxides, their stability and trends in Rh and Ir oxidation states are not fully understood. Using first-principles electronic structure calculations, we demonstrate that the origin of the categorical stability of Ir(4+) is the relativistic contraction of the 6s orbital and, consequently, an expansion of 5d orbitals. Relativistic effects significantly stabilize Ir(4+)-containing metallic rutile IrO(2) over a wide range of O chemical potentials, despite the choice that Ir has of forming semiconducting corundum Ir(2)O(3). In contrast, Rh is found to display a wider stability range for corundum Rh(2)O(3) with Rh(3+) and a greater propensity for multiple oxidation states.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • Iridium / chemistry*
  • Models, Chemical*
  • Phase Transition
  • Rhenium / chemistry*

Substances

  • iridium oxide
  • perrhenate
  • Iridium
  • Rhenium