Neutron and synchroton X-ray diffraction study of the structures and dehydration behaviors of ramsdellite and "groutellite"

Jeffrey E. Post, Peter J. Heaney

Research output: Contribution to journalArticle

34 Scopus citations

Abstract

The crystal structure of ramsdellite, MnO2, was refined using time-of-flight powder neutron diffraction data and the Rietveld method in order to assess the effects of reduction in cathodic battery materials. For the first time, we present a refined structure for "groutellite," a heretofore poorly characterized phase with ideal formula (Mn0.5 4+Mn0.5 3+ O1.5(OH)0.5. "Groutellite" is generated synthetically as an intermediate compound during the reduction of ramsdellite to groutite (MnOOH), and it also occurs as an intergrowth in certain natural specimens of ramsdellite. The Jahn-Teller distortions in "groutellite" are confined to the a-c plane, and they result in a 6.8% unit-cell volume increase relative to ramsdellite. The Mn-O bond lengths refined for "groutellite" are consistent with the replacement of half of the Mn4+ and O2- in ramsdellite by Mn3+ and (OH)-, respectively. In addition, the high-temperature behaviors of ramsdellite and "groutellite" were investigated by temperature-resolved synchrotron powder X-ray diffraction from 298 to 720 K. Rietveld refinements revealed a gradual thermal expansion of the groutellite structure to ∼ 450 K. At higher temperatures, the unit-cell volume gradually decreased, primarily as a result of a decrease in c.

Original languageEnglish (US)
Pages (from-to)969-975
Number of pages7
JournalAmerican Mineralogist
Volume89
Issue number7
DOIs
StatePublished - Jan 1 2004

All Science Journal Classification (ASJC) codes

  • Geophysics
  • Geochemistry and Petrology

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