title: A structural analysis of lead hydroxyvanadinite.
abstract: Hydroxyvanadinite, Pb(10)(VO(4))(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, Pb(10)(VO(4))(6)Cl(2), with space group P6(3)/m (176) and cell parameters a = 10.2242(3) A and c = 7.4537(2) A. 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.
authors.affiliation: Instituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil.
authors.forename: Jean Guillaume
authors.initials: JG
authors.lastname: Eon
authors.forename: Carlos Bauer
authors.initials: CB
authors.lastname: Boechat
authors.forename: Alexandre Malta
authors.initials: AM
authors.lastname: Rossi
authors.forename: Joice
authors.initials: J
authors.lastname: Terra
authors.forename: Donald E
authors.initials: DE
authors.lastname: Ellis
mesh_terms: D000465:Algorithms; D018360:Crystallography, X-Ray; D004583:Electrons; D007854:Lead / Q000737:chemistry*; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D013057:Spectrum Analysis; D014638:Vanadates / Q000737:chemistry*
chemical_list: D009942:Organometallic Compounds; D007854:Lead; D014638:Vanadates