A structural analysis of lead hydroxyvanadinite

Jean Guillaume Eon, Carlos Bauer Boechat, Alexandre Malta Rossi, Joice Terra, Donald E Ellis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Hydroxyvanadinite, Pb10(VO4)6(OH) 2, was prepared by the co-precipitation method and analyzed by X-ray absorption spectroscopy (XANES, EXAFS), infrared spectroscopy, Raman scattering and X-ray diffraction (XRD). The results showed that the structure is very similar to that of vanadinite, Pb10(VO4) 6Cl2, with space group P63/m (176) and cell parameters a = 10.2242(3) Å and c = 7.4537(2) Å. A Rietveld refinement of the structure was performed using vanadinite as the starting model and fixing the geometry of the vanadate ion as a rigid body. First-principles Density Functional embedded cluster models are developed to analyze electronic structures, bonding, and densities of states. Interaction of Pb with the OH channel anion is examined in detail, as an important structural feature. A periodic band structure approach was used to obtain a further estimate of relaxed atomic coordinates.

Original languageEnglish (US)
Pages (from-to)1845-1851
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume8
Issue number15
DOIs
StatePublished - Jun 6 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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