American Chemical Society
ic025872b_si_001.cif (2.54 kB)

Room-Temperature Synthesis and Crystal, Magnetic, and Electronic Structure of the First Silver Copper Oxide

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posted on 2002-11-15, 00:00 authored by Eva M. Tejada-Rosales, Juan Rodríguez-Carvajal, Nieves Casañ-Pastor, Pere Alemany, Eliseo Ruiz, M. Salah El-Fallah, Santiago Alvarez, Pedro Gómez-Romero
Ag2Cu2O3 is the first known silver copper oxide. It was prepared by coprecipitation at room temperature and ambient pressure and shows an increased thermal stability compared with silver oxides. The crystal structure (tetragonal, a = 5.8862(2) Å, c = 10.6892(4) Å, Z = 4, I41/amd) was refined from neutron and X-ray powder diffraction data, and it is related to that of the mineral paramelaconite (Cu4O3). In addition to a thorough characterization (chemical and TG analyses, XPS, crystal structure, and electrochemical, magnetic, and transport properties), we have carried out band structure calculations [extended Hückel tight binding (EHTB) and spin polarized density functional (DFT) band calculations] for the title silver copper oxide and for the related paramelaconite structure (Cu(II)−Cu(I) mixed-valence system) with special incidence into the magnetic behavior and coupling constants in these magnetically novel 3-D compounds. This new oxide represents an important precedent in solid state inorganic chemistry but also has potential interest concerning its magnetic, electrochemical, and catalytic properties.