title: Structure of selected basic zinc/copper (II) phosphate minerals based upon near-infrared spectroscopy--implications for hydrogen bonding.
abstract: The NIR spectra of reichenbachite, scholzite and parascholzite have been studied at 298 K. The spectra of the minerals are different, in line with composition and crystal structural variations. Cation substitution effects are significant in their electronic spectra and three distinctly different electronic transition bands are observed in the near-infrared spectra at high wavenumbers in the 12,000-7600 cm(-1) spectral region. Reichenbachite electronic spectrum is characterised by Cu(II) transition bands at 9755 and 7520 cm(-1). A broad spectral feature observed for ferrous ion in the 12,000-9000 cm(-1) region both in scholzite and parascholzite. Some what similarities in the vibrational spectra of the three phosphate minerals are observed particularly in the OH stretching region. The observation of strong band at 5090 cm(-1) indicates strong hydrogen bonding in the structure of the dimorphs, scholzite and parascholzite. The three phosphates exhibit overlapping bands in the 4800-4000 cm(-1) region resulting from the combinations of vibrational modes of (PO(4))(3-) units.
authors.affiliation: Chemistry Discipline, Faculty of Science and Technology, Queensland University of Technology, Brisbane, Queensland, Australia. r.frost@qut.edu.au
authors.forename: Ray L
authors.initials: RL
authors.lastname: Frost
authors.forename: B Jagannadha
authors.initials: BJ
authors.lastname: Reddy
authors.forename: Sara J
authors.initials: SJ
authors.lastname: Palmer
authors.forename: Eloise C
authors.initials: EC
authors.lastname: Keeffe
mesh_terms: D003300:Copper / Q000737:chemistry*; D006860:Hydrogen Bonding; D008903:Minerals / Q000737:chemistry*; D010710:Phosphates / Q000737:chemistry*; D019265:Spectroscopy, Near-Infrared / Q000379:methods*; D014732:Vibration; D015032:Zinc / Q000737:chemistry*
chemical_list: D008903:Minerals; D010710:Phosphates; D003300:Copper; D015032:Zinc