Crystal structure of CaRhO 3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite

Y. Shirako, H. Kojitani, A. R. Oganov, K. Fujino, H. Miura, D. Mori, Y. Inaguma, K. Yamaura, M. Akaogi

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9 Citations (Scopus)

Abstract

A high-pressure phase of CaRhO 3 stable between perovskite and post-perovskite in P-T space was synthesized at 17 GPa and 1650 °C using a multi-anvil apparatus. The crystal structure of CaRhO 3 was solved by the structure prediction evolutionary algorithm and was refined by Rietveld analysis of the synchrotron powder X-ray diffraction pattern, along with transmission electron microscopy observations. The structure is monoclinic with lattice parameters of a = 12.5114(1) Å, b = 3.1241(1) Å, c = 8.8579(1) Å, β = 103.951(1)°, V = 336.01(1) Å 3 with space group P2 1/m. The structure contains edge-sharing RhO 6 octahedral chains along the b-axis. The six RhO 6 octahedral chains make a unit, which stacks up alternatively with the CaO 8 polyhedral layer along the [101] direction to form the structure of CaRhO 3 intermediate phase.

Original languageEnglish
Pages (from-to)159-163
Number of pages5
JournalAmerican Mineralogist
Volume97
Issue number1
DOIs
Publication statusPublished - Jan 2012
Externally publishedYes

Keywords

  • CaRhO
  • Electron microscopy
  • Perovskite
  • Post-perovskite
  • Rietveld analysis
  • Structure search
  • X-ray diffraction

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