title: 75As, 63Cu NMR and NQR characterization of selected arsenic minerals.
abstract: The direct measurement and identification of solid state arsenic phases using (75)As NMR is made difficult by the simultaneous conditions of large quadrupole moment and low coordination symmetry in many compounds. However, specific arsenic minerals can efficiently be detected and discriminated via nuclear quadrupolar resonance (NQR). We report on the first NMR and NQR measurements in the natural minerals enargite (Cu3AsS4), niccolite (NiAs), arsenopyrite (FeAsS) and loellingite (FeAs2). The NQR frequencies have been determined from both high-field NMR powder patterns and via zero-field frequency sweeps. Density functional theory (DFT) based ab initio calculations support the experimental results. The compounds studied here are common in terms of the known set of As-containing minerals. They are sometimes encountered in the context of base metal or gold mining. The study represents a significant addition to the list of arsenic minerals that can now be detected with NQR techniques.
authors.affiliation: CSIRO Process Science and Engineering, Lucas Heights, NSW 2234, Australia. jochen.lehmann-horn@csiro.au
authors.forename: J A
authors.initials: JA
authors.lastname: Lehmann-Horn
authors.forename: D G
authors.initials: DG
authors.lastname: Miljak
authors.forename: T J
authors.initials: TJ
authors.lastname: Bastow
keywords: Density functional theory; Natural arsenic minerals; Nuclear magnetic resonance; Nuclear quadrupolar resonance; Zero-field NMR